N-(2,2-dimethylpropyl)-4-(4-methylpiperazin-1-yl)pyrimidin-2-amine;bis(2,2,2-trifluoroacetic acid)

C18H27F6N5O4 — CID 155546798

IUPACN-(2,2-dimethylpropyl)-4-(4-methylpiperazin-1-yl)pyrimidin-2-amine;bis(2,2,2-trifluoroacetic acid)
SMILESCN1CCN(c2ccnc(NCC(C)(C)C)n2)CC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C14H25N5.2C2HF3O2/c1-14(2,3)11-16-13-15-6-5-12(17-13)19-9-7-18(4)8-10-19;2*3-2(4,5)1(6)7/h5-6H,7-11H2,1-4H3,(H,15,16,17);2*(H,6,7)
InChIKeyFTNSHWSASBFLLZ-UHFFFAOYSA-N
MW491.43 g/mol
LogP2.95
Rot. Bonds3

About N-(2,2-dimethylpropyl)-4-(4-methylpiperazin-1-yl)pyrimidin-2-amine;bis(2,2,2-trifluoroacetic acid)

N-(2,2-dimethylpropyl)-4-(4-methylpiperazin-1-yl)pyrimidin-2-amine;bis(2,2,2-trifluoroacetic acid) (PubChem CID 155546798) has the molecular formula C18H27F6N5O4 and a molecular weight of 491.43 g/mol. Its IUPAC name is N-(2,2-dimethylpropyl)-4-(4-methylpiperazin-1-yl)pyrimidin-2-amine;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound NameN-(2,2-dimethylpropyl)-4-(4-methylpiperazin-1-yl)pyrimidin-2-amine;bis(2,2,2-trifluoroacetic acid)
PubChem CID155546798
Molecular FormulaC18H27F6N5O4
Molecular Weight491.43 g/mol
Exact Mass491.20
IUPAC NameN-(2,2-dimethylpropyl)-4-(4-methylpiperazin-1-yl)pyrimidin-2-amine;bis(2,2,2-trifluoroacetic acid)
SMILESCN1CCN(c2ccnc(NCC(C)(C)C)n2)CC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C14H25N5.2C2HF3O2/c1-14(2,3)11-16-13-15-6-5-12(17-13)19-9-7-18(4)8-10-19;2*3-2(4,5)1(6)7/h5-6H,7-11H2,1-4H3,(H,15,16,17);2*(H,6,7)
InChIKeyFTNSHWSASBFLLZ-UHFFFAOYSA-N
XLogP2.95
TPSA118.89 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.43
LogP ≤ 52.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze N-(2,2-dimethylpropyl)-4-(4-methylpiperazin-1-yl)pyrimidin-2-amine;bis(2,2,2-trifluoroacetic acid) with MolForge

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Related Compounds

H4R partial agonist UR-DEBa176
CID 155513611
N-(2,2-dimethylpropyl)-4-[(3R)-3-(methylamino)pyrrolidin-1-yl]pyrimidin-2-amine;bis(2,2,2-trifluoroacetic acid)
CID 155516421
4-N-(3-aminopropyl)-2-N-(2,2-dimethylpropyl)pyrimidine-2,4-diamine;bis(2,2,2-trifluoroacetic acid)
CID 155512724
2-[(3R)-1-[2-(2,2-dimethylpropylamino)pyrimidin-4-yl]pyrrolidin-3-yl]guanidine;bis(2,2,2-trifluoroacetic acid)
CID 155517879
4-[(3R)-3-aminopyrrolidin-1-yl]-N-(2,2-dimethylpropyl)pyrimidin-2-amine;bis(2,2,2-trifluoroacetic acid)
CID 155525278
N-(2,2-dimethylpropyl)-4-piperazin-1-ylpyrimidin-2-amine;bis(2,2,2-trifluoroacetic acid)
CID 155539096
N-(2,2-dimethylpropyl)-4-[(3R)-3-[methyl(tritritiomethyl)amino]pyrrolidin-1-yl]pyrimidin-2-amine;bis(2,2,2-trifluoroacetic acid)
CID 155539458
4-(1,4-diazepan-1-yl)-N-(2,2-dimethylpropyl)pyrimidin-2-amine;bis(2,2,2-trifluoroacetic acid)
CID 155541279
N-(2,2-dimethylpropyl)-4-(4-methyl-1,4-diazepan-1-yl)pyrimidin-2-amine;bis(2,2,2-trifluoroacetic acid)
CID 155552060
4-[2-(2,2-Dimethylpropylamino)pyrimidin-4-yl]piperazine-1-carboximidamide;bis(2,2,2-trifluoroacetic acid)
CID 155552101
2-N-(2,2-dimethylpropyl)-4-N-pyrrolidin-3-ylpyrimidine-2,4-diamine;bis(2,2,2-trifluoroacetic acid)
CID 155552340
4-N-(2-aminoethyl)-2-N-(2,2-dimethylpropyl)pyrimidine-2,4-diamine;bis(2,2,2-trifluoroacetic acid)
CID 155567107

Frequently Asked Questions

What is the IUPAC name of N-(2,2-dimethylpropyl)-4-(4-methylpiperazin-1-yl)pyrimidin-2-amine;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of N-(2,2-dimethylpropyl)-4-(4-methylpiperazin-1-yl)pyrimidin-2-amine;bis(2,2,2-trifluoroacetic acid) (CID 155546798) is N-(2,2-dimethylpropyl)-4-(4-methylpiperazin-1-yl)pyrimidin-2-amine;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for N-(2,2-dimethylpropyl)-4-(4-methylpiperazin-1-yl)pyrimidin-2-amine;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for N-(2,2-dimethylpropyl)-4-(4-methylpiperazin-1-yl)pyrimidin-2-amine;bis(2,2,2-trifluoroacetic acid) is CN1CCN(c2ccnc(NCC(C)(C)C)n2)CC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of N-(2,2-dimethylpropyl)-4-(4-methylpiperazin-1-yl)pyrimidin-2-amine;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is FTNSHWSASBFLLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25N5.2C2HF3O2/c1-14(2,3)11-16-13-15-6-5-12(17-13)19-9-7-18(4)8-10-19;2*3-2(4,5)1(6)7/h5-6H,7-11H2,1-4H3,(H,15,16,17);2*(H,6,7).
What are the key properties of N-(2,2-dimethylpropyl)-4-(4-methylpiperazin-1-yl)pyrimidin-2-amine;bis(2,2,2-trifluoroacetic acid)?
N-(2,2-dimethylpropyl)-4-(4-methylpiperazin-1-yl)pyrimidin-2-amine;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 491.43 g/mol, XLogP of 2.95, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,2-dimethylpropyl)-4-(4-methylpiperazin-1-yl)pyrimidin-2-amine;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155546798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).