4-N-[2,2-dimethyl-3-(2-methylidenepiperazin-1-yl)propyl]-2-N-(2-ethyl-4-methylphenyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine;ethane;4-methylheptane;N-methyl-N-propylpropan-1-amine

C43H80F3N7 — CID 177204062

IUPAC4-N-[2,2-dimethyl-3-(2-methylidenepiperazin-1-yl)propyl]-2-N-(2-ethyl-4-methylphenyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine;ethane;4-methylheptane;N-methyl-N-propylpropan-1-amine
SMILESC=C1CNCCN1CC(C)(C)CNc1nc(Nc2ccc(C)cc2CC)ncc1C(F)(F)F.CC.CC.CCCC(C)CCC.CCCN(C)CCC
InChIInChI=1S/C24H33F3N6.C8H18.C7H17N.2C2H6/c1-6-18-11-16(2)7-8-20(18)31-22-29-13-19(24(25,26)27)21(32-22)30-14-23(4,5)15-33-10-9-28-12-17(33)3;2*1-4-6-8(3)7-5-2;2*1-2/h7-8,11,13,28H,3,6,9-10,12,14-15H2,1-2,4-5H3,(H2,29,30,31,32);8H,4-7H2,1-3H3;4-7H2,1-3H3;2*1-2H3
InChIKeyYCPASEMSRNKEQX-UHFFFAOYSA-N
MW752.16 g/mol
LogP11.98
Rot. Bonds16

About 4-N-[2,2-dimethyl-3-(2-methylidenepiperazin-1-yl)propyl]-2-N-(2-ethyl-4-methylphenyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine;ethane;4-methylheptane;N-methyl-N-propylpropan-1-amine

4-N-[2,2-dimethyl-3-(2-methylidenepiperazin-1-yl)propyl]-2-N-(2-ethyl-4-methylphenyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine;ethane;4-methylheptane;N-methyl-N-propylpropan-1-amine (PubChem CID 177204062) has the molecular formula C43H80F3N7 and a molecular weight of 752.16 g/mol. Its IUPAC name is 4-N-[2,2-dimethyl-3-(2-methylidenepiperazin-1-yl)propyl]-2-N-(2-ethyl-4-methylphenyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine;ethane;4-methylheptane;N-methyl-N-propylpropan-1-amine.

Molecular Properties

Compound Name4-N-[2,2-dimethyl-3-(2-methylidenepiperazin-1-yl)propyl]-2-N-(2-ethyl-4-methylphenyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine;ethane;4-methylheptane;N-methyl-N-propylpropan-1-amine
PubChem CID177204062
Molecular FormulaC43H80F3N7
Molecular Weight752.16 g/mol
Exact Mass751.64
IUPAC Name4-N-[2,2-dimethyl-3-(2-methylidenepiperazin-1-yl)propyl]-2-N-(2-ethyl-4-methylphenyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine;ethane;4-methylheptane;N-methyl-N-propylpropan-1-amine
SMILESC=C1CNCCN1CC(C)(C)CNc1nc(Nc2ccc(C)cc2CC)ncc1C(F)(F)F.CC.CC.CCCC(C)CCC.CCCN(C)CCC
InChIInChI=1S/C24H33F3N6.C8H18.C7H17N.2C2H6/c1-6-18-11-16(2)7-8-20(18)31-22-29-13-19(24(25,26)27)21(32-22)30-14-23(4,5)15-33-10-9-28-12-17(33)3;2*1-4-6-8(3)7-5-2;2*1-2/h7-8,11,13,28H,3,6,9-10,12,14-15H2,1-2,4-5H3,(H2,29,30,31,32);8H,4-7H2,1-3H3;4-7H2,1-3H3;2*1-2H3
InChIKeyYCPASEMSRNKEQX-UHFFFAOYSA-N
XLogP11.98
TPSA68.35 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds16
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500752.16
LogP ≤ 511.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 4-N-[2,2-dimethyl-3-(2-methylidenepiperazin-1-yl)propyl]-2-N-(2-ethyl-4-methylphenyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine;ethane;4-methylheptane;N-methyl-N-propylpropan-1-amine with MolForge

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Related Compounds

1-[3-[[2-(2-cyclopropyl-4-methylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]azepan-2-one;ethane;4-methylheptane;N-methyl-N-propylpropan-1-amine
CID 177204191
N-[2-[[[2-[2-methoxy-4-[(propan-2-ylamino)methyl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]-5-methylphenyl]-N-methylmethanesulfonamide
CID 46203740
4-N-[3-(disulfanyl)propyl]-2-N-[2-ethyl-4-(4-methylpiperazin-1-yl)phenyl]-5-(trifluoromethyl)pyrimidine-2,4-diamine
CID 177203937
N-[2-[[[2-[2-methoxy-4-(pyrrolidin-1-ylmethyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]-5-methylphenyl]-N-methylmethanesulfonamide
CID 46206682
1-[3-[[2-[2-ethyl-4-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]imidazolidin-2-one
CID 177204333
2-N-[2-ethyl-4-[2-(methylamino)ethylamino]phenyl]-4-N-pentyl-5-(trifluoromethyl)pyrimidine-2,4-diamine
CID 177203977
3-methoxy-4-[[4-[[4-methyl-2-[methyl(methylsulfinyl)amino]phenyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-(1-methylpiperidin-4-yl)benzamide
CID 143993213
3-methoxy-4-[[4-[[4-methyl-2-[methyl(methylsulfinyl)amino]phenyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-[1-(2-methylpropyl)piperidin-4-yl]benzamide
CID 143993305
N-[2-[[[2-[4-[(cyclohexylamino)methyl]-2-methoxyanilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]-5-methylphenyl]-N-methylmethanesulfonamide
CID 46205351
N-[(3R)-1-ethylpiperidin-3-yl]-3-methoxy-4-[[4-[[4-methyl-2-[methyl(methylsulfinyl)amino]phenyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide
CID 143993220
2-[2-ethyl-4-(oxan-4-ylcarbamoyl)anilino]-4-[[4-methyl-2-[methyl(sulfino)amino]phenyl]methylamino]-5-(trifluoromethyl)pyrimidine
CID 70890469
2-[4-[(cyclopentylamino)methyl]-2-methoxyanilino]-4-[[4-methyl-2-[methyl(sulfinato)amino]phenyl]methylamino]-5-(trifluoromethyl)pyrimidine
CID 70890475

Frequently Asked Questions

What is the IUPAC name of 4-N-[2,2-dimethyl-3-(2-methylidenepiperazin-1-yl)propyl]-2-N-(2-ethyl-4-methylphenyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine;ethane;4-methylheptane;N-methyl-N-propylpropan-1-amine?
The IUPAC name of 4-N-[2,2-dimethyl-3-(2-methylidenepiperazin-1-yl)propyl]-2-N-(2-ethyl-4-methylphenyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine;ethane;4-methylheptane;N-methyl-N-propylpropan-1-amine (CID 177204062) is 4-N-[2,2-dimethyl-3-(2-methylidenepiperazin-1-yl)propyl]-2-N-(2-ethyl-4-methylphenyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine;ethane;4-methylheptane;N-methyl-N-propylpropan-1-amine.
What is the SMILES notation for 4-N-[2,2-dimethyl-3-(2-methylidenepiperazin-1-yl)propyl]-2-N-(2-ethyl-4-methylphenyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine;ethane;4-methylheptane;N-methyl-N-propylpropan-1-amine?
The canonical SMILES for 4-N-[2,2-dimethyl-3-(2-methylidenepiperazin-1-yl)propyl]-2-N-(2-ethyl-4-methylphenyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine;ethane;4-methylheptane;N-methyl-N-propylpropan-1-amine is C=C1CNCCN1CC(C)(C)CNc1nc(Nc2ccc(C)cc2CC)ncc1C(F)(F)F.CC.CC.CCCC(C)CCC.CCCN(C)CCC.
What is the InChIKey of 4-N-[2,2-dimethyl-3-(2-methylidenepiperazin-1-yl)propyl]-2-N-(2-ethyl-4-methylphenyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine;ethane;4-methylheptane;N-methyl-N-propylpropan-1-amine?
The InChIKey is YCPASEMSRNKEQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33F3N6.C8H18.C7H17N.2C2H6/c1-6-18-11-16(2)7-8-20(18)31-22-29-13-19(24(25,26)27)21(32-22)30-14-23(4,5)15-33-10-9-28-12-17(33)3;2*1-4-6-8(3)7-5-2;2*1-2/h7-8,11,13,28H,3,6,9-10,12,14-15H2,1-2,4-5H3,(H2,29,30,31,32);8H,4-7H2,1-3H3;4-7H2,1-3H3;2*1-2H3.
What are the key properties of 4-N-[2,2-dimethyl-3-(2-methylidenepiperazin-1-yl)propyl]-2-N-(2-ethyl-4-methylphenyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine;ethane;4-methylheptane;N-methyl-N-propylpropan-1-amine?
4-N-[2,2-dimethyl-3-(2-methylidenepiperazin-1-yl)propyl]-2-N-(2-ethyl-4-methylphenyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine;ethane;4-methylheptane;N-methyl-N-propylpropan-1-amine has a molecular weight of 752.16 g/mol, XLogP of 11.98, 16 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[2,2-dimethyl-3-(2-methylidenepiperazin-1-yl)propyl]-2-N-(2-ethyl-4-methylphenyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine;ethane;4-methylheptane;N-methyl-N-propylpropan-1-amine is sourced from PubChem (CID 177204062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).