[2-methoxy-5-methyl-6-[[3-(trifluoromethyl)phenyl]methyl]pyrimidin-4-yl]-[4-[[(3R,4R)-3-methoxyoxan-4-yl]amino]piperidin-1-yl]methanone

C26H33F3N4O4 — CID 147177519

IUPAC[2-methoxy-5-methyl-6-[[3-(trifluoromethyl)phenyl]methyl]pyrimidin-4-yl]-[4-[[(3R,4R)-3-methoxyoxan-4-yl]amino]piperidin-1-yl]methanone
SMILESCOc1nc(Cc2cccc(C(F)(F)F)c2)c(C)c(C(=O)N2CCC(N[C@@H]3CCOC[C@@H]3OC)CC2)n1
InChIInChI=1S/C26H33F3N4O4/c1-16-21(14-17-5-4-6-18(13-17)26(27,28)29)31-25(36-3)32-23(16)24(34)33-10-7-19(8-11-33)30-20-9-12-37-15-22(20)35-2/h4-6,13,19-20,22,30H,7-12,14-15H2,1-3H3/t20-,22+/m1/s1
InChIKeyBYXXTBMJTDMVLL-IRLDBZIGSA-N
MW522.57 g/mol
LogP3.40
Rot. Bonds7

About [2-methoxy-5-methyl-6-[[3-(trifluoromethyl)phenyl]methyl]pyrimidin-4-yl]-[4-[[(3R,4R)-3-methoxyoxan-4-yl]amino]piperidin-1-yl]methanone

[2-methoxy-5-methyl-6-[[3-(trifluoromethyl)phenyl]methyl]pyrimidin-4-yl]-[4-[[(3R,4R)-3-methoxyoxan-4-yl]amino]piperidin-1-yl]methanone (PubChem CID 147177519) has the molecular formula C26H33F3N4O4 and a molecular weight of 522.57 g/mol. Its IUPAC name is [2-methoxy-5-methyl-6-[[3-(trifluoromethyl)phenyl]methyl]pyrimidin-4-yl]-[4-[[(3R,4R)-3-methoxyoxan-4-yl]amino]piperidin-1-yl]methanone.

Molecular Properties

Compound Name[2-methoxy-5-methyl-6-[[3-(trifluoromethyl)phenyl]methyl]pyrimidin-4-yl]-[4-[[(3R,4R)-3-methoxyoxan-4-yl]amino]piperidin-1-yl]methanone
PubChem CID147177519
Molecular FormulaC26H33F3N4O4
Molecular Weight522.57 g/mol
Exact Mass522.25
IUPAC Name[2-methoxy-5-methyl-6-[[3-(trifluoromethyl)phenyl]methyl]pyrimidin-4-yl]-[4-[[(3R,4R)-3-methoxyoxan-4-yl]amino]piperidin-1-yl]methanone
SMILESCOc1nc(Cc2cccc(C(F)(F)F)c2)c(C)c(C(=O)N2CCC(N[C@@H]3CCOC[C@@H]3OC)CC2)n1
InChIInChI=1S/C26H33F3N4O4/c1-16-21(14-17-5-4-6-18(13-17)26(27,28)29)31-25(36-3)32-23(16)24(34)33-10-7-19(8-11-33)30-20-9-12-37-15-22(20)35-2/h4-6,13,19-20,22,30H,7-12,14-15H2,1-3H3/t20-,22+/m1/s1
InChIKeyBYXXTBMJTDMVLL-IRLDBZIGSA-N
XLogP3.40
TPSA85.81 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.57
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze [2-methoxy-5-methyl-6-[[3-(trifluoromethyl)phenyl]methyl]pyrimidin-4-yl]-[4-[[(3R,4R)-3-methoxyoxan-4-yl]amino]piperidin-1-yl]methanone with MolForge

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Related Compounds

6-[3-[4-(1,1-difluoroethyl)phenyl]propanoyl]-2-(ethylamino)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-4-carboxamide
CID 71540076
2-(2-benzylpiperidin-1-yl)-N-(cyclopropylmethyl)-6-morpholin-4-ylpyrimidine-4-carboxamide
CID 153321127
US9593097, Example 27
CID 121409030
2-(ethylamino)-6-[3-[4-(2,2,2-trifluoroethyl)phenyl]propanoyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-4-carboxamide
CID 71540075
[4-[[(3S,4S)-3-methoxyoxan-4-yl]amino]piperidin-1-yl]-[5-methyl-2-(trifluoromethyl)-6-[6-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]pyrimidin-4-yl]methanone
CID 71718930
N-butyl-2-[methyl(2-phenylethyl)amino]-6-morpholin-4-ylpyrimidine-4-carboxamide
CID 150999561
2-[methyl(2-phenylethyl)amino]-6-morpholin-4-yl-N-propylpyrimidine-4-carboxamide
CID 153321084
N-ethyl-2-[methyl(2-phenylethyl)amino]-6-morpholin-4-ylpyrimidine-4-carboxamide
CID 153321093
N-(cyclopropylmethyl)-2-[methyl-[2-[4-(trifluoromethyl)phenyl]ethyl]amino]-6-morpholin-4-ylpyrimidine-4-carboxamide
CID 153321125
N-hexyl-2-[methyl(2-phenylethyl)amino]-6-morpholin-4-ylpyrimidine-4-carboxamide
CID 162643272
2-[methyl(2-phenylethyl)amino]-6-morpholin-4-yl-N-(2,2,2-trifluoroethyl)pyrimidine-4-carboxamide
CID 162659594
N-[2-(methylamino)-2-oxoethyl]-2-[methyl(2-phenylethyl)amino]-6-morpholin-4-ylpyrimidine-4-carboxamide
CID 162659810

Frequently Asked Questions

What is the IUPAC name of [2-methoxy-5-methyl-6-[[3-(trifluoromethyl)phenyl]methyl]pyrimidin-4-yl]-[4-[[(3R,4R)-3-methoxyoxan-4-yl]amino]piperidin-1-yl]methanone?
The IUPAC name of [2-methoxy-5-methyl-6-[[3-(trifluoromethyl)phenyl]methyl]pyrimidin-4-yl]-[4-[[(3R,4R)-3-methoxyoxan-4-yl]amino]piperidin-1-yl]methanone (CID 147177519) is [2-methoxy-5-methyl-6-[[3-(trifluoromethyl)phenyl]methyl]pyrimidin-4-yl]-[4-[[(3R,4R)-3-methoxyoxan-4-yl]amino]piperidin-1-yl]methanone.
What is the SMILES notation for [2-methoxy-5-methyl-6-[[3-(trifluoromethyl)phenyl]methyl]pyrimidin-4-yl]-[4-[[(3R,4R)-3-methoxyoxan-4-yl]amino]piperidin-1-yl]methanone?
The canonical SMILES for [2-methoxy-5-methyl-6-[[3-(trifluoromethyl)phenyl]methyl]pyrimidin-4-yl]-[4-[[(3R,4R)-3-methoxyoxan-4-yl]amino]piperidin-1-yl]methanone is COc1nc(Cc2cccc(C(F)(F)F)c2)c(C)c(C(=O)N2CCC(N[C@@H]3CCOC[C@@H]3OC)CC2)n1.
What is the InChIKey of [2-methoxy-5-methyl-6-[[3-(trifluoromethyl)phenyl]methyl]pyrimidin-4-yl]-[4-[[(3R,4R)-3-methoxyoxan-4-yl]amino]piperidin-1-yl]methanone?
The InChIKey is BYXXTBMJTDMVLL-IRLDBZIGSA-N. The full InChI is InChI=1S/C26H33F3N4O4/c1-16-21(14-17-5-4-6-18(13-17)26(27,28)29)31-25(36-3)32-23(16)24(34)33-10-7-19(8-11-33)30-20-9-12-37-15-22(20)35-2/h4-6,13,19-20,22,30H,7-12,14-15H2,1-3H3/t20-,22+/m1/s1.
What are the key properties of [2-methoxy-5-methyl-6-[[3-(trifluoromethyl)phenyl]methyl]pyrimidin-4-yl]-[4-[[(3R,4R)-3-methoxyoxan-4-yl]amino]piperidin-1-yl]methanone?
[2-methoxy-5-methyl-6-[[3-(trifluoromethyl)phenyl]methyl]pyrimidin-4-yl]-[4-[[(3R,4R)-3-methoxyoxan-4-yl]amino]piperidin-1-yl]methanone has a molecular weight of 522.57 g/mol, XLogP of 3.40, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methoxy-5-methyl-6-[[3-(trifluoromethyl)phenyl]methyl]pyrimidin-4-yl]-[4-[[(3R,4R)-3-methoxyoxan-4-yl]amino]piperidin-1-yl]methanone is sourced from PubChem (CID 147177519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).