2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[(4-methylthiophen-2-yl)amino]pyrimidine-5-carboxamide

C16H22N6OS — CID 57471982

IUPAC2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[(4-methylthiophen-2-yl)amino]pyrimidine-5-carboxamide
SMILESCc1csc(Nc2nc(N[C@@H]3CCCC[C@@H]3N)ncc2C(N)=O)c1
InChIInChI=1S/C16H22N6OS/c1-9-6-13(24-8-9)21-15-10(14(18)23)7-19-16(22-15)20-12-5-3-2-4-11(12)17/h6-8,11-12H,2-5,17H2,1H3,(H2,18,23)(H2,19,20,21,22)/t11-,12+/m0/s1
InChIKeyPURMRDVGODUIKN-NWDGAFQWSA-N
MW346.46 g/mol
LogP2.37
Rot. Bonds5

About 2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[(4-methylthiophen-2-yl)amino]pyrimidine-5-carboxamide

2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[(4-methylthiophen-2-yl)amino]pyrimidine-5-carboxamide (PubChem CID 57471982) has the molecular formula C16H22N6OS and a molecular weight of 346.46 g/mol. Its IUPAC name is 2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[(4-methylthiophen-2-yl)amino]pyrimidine-5-carboxamide.

Molecular Properties

Compound Name2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[(4-methylthiophen-2-yl)amino]pyrimidine-5-carboxamide
PubChem CID57471982
Molecular FormulaC16H22N6OS
Molecular Weight346.46 g/mol
Exact Mass346.16
IUPAC Name2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[(4-methylthiophen-2-yl)amino]pyrimidine-5-carboxamide
SMILESCc1csc(Nc2nc(N[C@@H]3CCCC[C@@H]3N)ncc2C(N)=O)c1
InChIInChI=1S/C16H22N6OS/c1-9-6-13(24-8-9)21-15-10(14(18)23)7-19-16(22-15)20-12-5-3-2-4-11(12)17/h6-8,11-12H,2-5,17H2,1H3,(H2,18,23)(H2,19,20,21,22)/t11-,12+/m0/s1
InChIKeyPURMRDVGODUIKN-NWDGAFQWSA-N
XLogP2.37
TPSA118.95 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.46
LogP ≤ 52.37
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[(4-methylthiophen-2-yl)amino]pyrimidine-5-carboxamide?
The IUPAC name of 2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[(4-methylthiophen-2-yl)amino]pyrimidine-5-carboxamide (CID 57471982) is 2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[(4-methylthiophen-2-yl)amino]pyrimidine-5-carboxamide.
What is the SMILES notation for 2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[(4-methylthiophen-2-yl)amino]pyrimidine-5-carboxamide?
The canonical SMILES for 2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[(4-methylthiophen-2-yl)amino]pyrimidine-5-carboxamide is Cc1csc(Nc2nc(N[C@@H]3CCCC[C@@H]3N)ncc2C(N)=O)c1.
What is the InChIKey of 2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[(4-methylthiophen-2-yl)amino]pyrimidine-5-carboxamide?
The InChIKey is PURMRDVGODUIKN-NWDGAFQWSA-N. The full InChI is InChI=1S/C16H22N6OS/c1-9-6-13(24-8-9)21-15-10(14(18)23)7-19-16(22-15)20-12-5-3-2-4-11(12)17/h6-8,11-12H,2-5,17H2,1H3,(H2,18,23)(H2,19,20,21,22)/t11-,12+/m0/s1.
What are the key properties of 2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[(4-methylthiophen-2-yl)amino]pyrimidine-5-carboxamide?
2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[(4-methylthiophen-2-yl)amino]pyrimidine-5-carboxamide has a molecular weight of 346.46 g/mol, XLogP of 2.37, 5 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[(4-methylthiophen-2-yl)amino]pyrimidine-5-carboxamide is sourced from PubChem (CID 57471982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).