2-[[(1R,2S,3S)-2-amino-3-methylcyclohexyl]amino]-4-(3,5-dimethylanilino)pyrimidine-5-carboxamide

C20H28N6O — CID 59199787

IUPAC2-[[(1R,2S,3S)-2-amino-3-methylcyclohexyl]amino]-4-(3,5-dimethylanilino)pyrimidine-5-carboxamide
SMILESCc1cc(C)cc(Nc2nc(N[C@@H]3CCC[C@H](C)[C@@H]3N)ncc2C(N)=O)c1
InChIInChI=1S/C20H28N6O/c1-11-7-12(2)9-14(8-11)24-19-15(18(22)27)10-23-20(26-19)25-16-6-4-5-13(3)17(16)21/h7-10,13,16-17H,4-6,21H2,1-3H3,(H2,22,27)(H2,23,24,25,26)/t13-,16+,17-/m0/s1
InChIKeyRTBMMBCKUGEXNK-XKQJLSEDSA-N
MW368.49 g/mol
LogP2.86
Rot. Bonds5

About 2-[[(1R,2S,3S)-2-amino-3-methylcyclohexyl]amino]-4-(3,5-dimethylanilino)pyrimidine-5-carboxamide

2-[[(1R,2S,3S)-2-amino-3-methylcyclohexyl]amino]-4-(3,5-dimethylanilino)pyrimidine-5-carboxamide (PubChem CID 59199787) has the molecular formula C20H28N6O and a molecular weight of 368.49 g/mol. Its IUPAC name is 2-[[(1R,2S,3S)-2-amino-3-methylcyclohexyl]amino]-4-(3,5-dimethylanilino)pyrimidine-5-carboxamide.

Molecular Properties

Compound Name2-[[(1R,2S,3S)-2-amino-3-methylcyclohexyl]amino]-4-(3,5-dimethylanilino)pyrimidine-5-carboxamide
PubChem CID59199787
Molecular FormulaC20H28N6O
Molecular Weight368.49 g/mol
Exact Mass368.23
IUPAC Name2-[[(1R,2S,3S)-2-amino-3-methylcyclohexyl]amino]-4-(3,5-dimethylanilino)pyrimidine-5-carboxamide
SMILESCc1cc(C)cc(Nc2nc(N[C@@H]3CCC[C@H](C)[C@@H]3N)ncc2C(N)=O)c1
InChIInChI=1S/C20H28N6O/c1-11-7-12(2)9-14(8-11)24-19-15(18(22)27)10-23-20(26-19)25-16-6-4-5-13(3)17(16)21/h7-10,13,16-17H,4-6,21H2,1-3H3,(H2,22,27)(H2,23,24,25,26)/t13-,16+,17-/m0/s1
InChIKeyRTBMMBCKUGEXNK-XKQJLSEDSA-N
XLogP2.86
TPSA118.95 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.49
LogP ≤ 52.86
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[(1R,2S,3S)-2-amino-3-methylcyclohexyl]amino]-4-(3,5-dimethylanilino)pyrimidine-5-carboxamide?
The IUPAC name of 2-[[(1R,2S,3S)-2-amino-3-methylcyclohexyl]amino]-4-(3,5-dimethylanilino)pyrimidine-5-carboxamide (CID 59199787) is 2-[[(1R,2S,3S)-2-amino-3-methylcyclohexyl]amino]-4-(3,5-dimethylanilino)pyrimidine-5-carboxamide.
What is the SMILES notation for 2-[[(1R,2S,3S)-2-amino-3-methylcyclohexyl]amino]-4-(3,5-dimethylanilino)pyrimidine-5-carboxamide?
The canonical SMILES for 2-[[(1R,2S,3S)-2-amino-3-methylcyclohexyl]amino]-4-(3,5-dimethylanilino)pyrimidine-5-carboxamide is Cc1cc(C)cc(Nc2nc(N[C@@H]3CCC[C@H](C)[C@@H]3N)ncc2C(N)=O)c1.
What is the InChIKey of 2-[[(1R,2S,3S)-2-amino-3-methylcyclohexyl]amino]-4-(3,5-dimethylanilino)pyrimidine-5-carboxamide?
The InChIKey is RTBMMBCKUGEXNK-XKQJLSEDSA-N. The full InChI is InChI=1S/C20H28N6O/c1-11-7-12(2)9-14(8-11)24-19-15(18(22)27)10-23-20(26-19)25-16-6-4-5-13(3)17(16)21/h7-10,13,16-17H,4-6,21H2,1-3H3,(H2,22,27)(H2,23,24,25,26)/t13-,16+,17-/m0/s1.
What are the key properties of 2-[[(1R,2S,3S)-2-amino-3-methylcyclohexyl]amino]-4-(3,5-dimethylanilino)pyrimidine-5-carboxamide?
2-[[(1R,2S,3S)-2-amino-3-methylcyclohexyl]amino]-4-(3,5-dimethylanilino)pyrimidine-5-carboxamide has a molecular weight of 368.49 g/mol, XLogP of 2.86, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(1R,2S,3S)-2-amino-3-methylcyclohexyl]amino]-4-(3,5-dimethylanilino)pyrimidine-5-carboxamide is sourced from PubChem (CID 59199787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).