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

C18H22N10O — CID 46184856

IUPAC2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[4-(tetrazol-1-yl)anilino]pyrimidine-5-carboxamide
SMILESNC(=O)c1cnc(N[C@@H]2CCCC[C@@H]2N)nc1Nc1ccc(-n2cnnn2)cc1
InChIInChI=1S/C18H22N10O/c19-14-3-1-2-4-15(14)24-18-21-9-13(16(20)29)17(25-18)23-11-5-7-12(8-6-11)28-10-22-26-27-28/h5-10,14-15H,1-4,19H2,(H2,20,29)(H2,21,23,24,25)/t14-,15+/m0/s1
InChIKeyLUFQJXCPWHCLGP-LSDHHAIUSA-N
MW394.44 g/mol
LogP0.98
Rot. Bonds6

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

2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[4-(tetrazol-1-yl)anilino]pyrimidine-5-carboxamide (PubChem CID 46184856) has the molecular formula C18H22N10O and a molecular weight of 394.44 g/mol. Its IUPAC name is 2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[4-(tetrazol-1-yl)anilino]pyrimidine-5-carboxamide.

Molecular Properties

Compound Name2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[4-(tetrazol-1-yl)anilino]pyrimidine-5-carboxamide
PubChem CID46184856
Molecular FormulaC18H22N10O
Molecular Weight394.44 g/mol
Exact Mass394.20
IUPAC Name2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[4-(tetrazol-1-yl)anilino]pyrimidine-5-carboxamide
SMILESNC(=O)c1cnc(N[C@@H]2CCCC[C@@H]2N)nc1Nc1ccc(-n2cnnn2)cc1
InChIInChI=1S/C18H22N10O/c19-14-3-1-2-4-15(14)24-18-21-9-13(16(20)29)17(25-18)23-11-5-7-12(8-6-11)28-10-22-26-27-28/h5-10,14-15H,1-4,19H2,(H2,20,29)(H2,21,23,24,25)/t14-,15+/m0/s1
InChIKeyLUFQJXCPWHCLGP-LSDHHAIUSA-N
XLogP0.98
TPSA162.55 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.44
LogP ≤ 50.98
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[4-(tetrazol-1-yl)anilino]pyrimidine-5-carboxamide?
The IUPAC name of 2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[4-(tetrazol-1-yl)anilino]pyrimidine-5-carboxamide (CID 46184856) is 2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[4-(tetrazol-1-yl)anilino]pyrimidine-5-carboxamide.
What is the SMILES notation for 2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[4-(tetrazol-1-yl)anilino]pyrimidine-5-carboxamide?
The canonical SMILES for 2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[4-(tetrazol-1-yl)anilino]pyrimidine-5-carboxamide is NC(=O)c1cnc(N[C@@H]2CCCC[C@@H]2N)nc1Nc1ccc(-n2cnnn2)cc1.
What is the InChIKey of 2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[4-(tetrazol-1-yl)anilino]pyrimidine-5-carboxamide?
The InChIKey is LUFQJXCPWHCLGP-LSDHHAIUSA-N. The full InChI is InChI=1S/C18H22N10O/c19-14-3-1-2-4-15(14)24-18-21-9-13(16(20)29)17(25-18)23-11-5-7-12(8-6-11)28-10-22-26-27-28/h5-10,14-15H,1-4,19H2,(H2,20,29)(H2,21,23,24,25)/t14-,15+/m0/s1.
What are the key properties of 2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[4-(tetrazol-1-yl)anilino]pyrimidine-5-carboxamide?
2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[4-(tetrazol-1-yl)anilino]pyrimidine-5-carboxamide has a molecular weight of 394.44 g/mol, XLogP of 0.98, 6 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[4-(tetrazol-1-yl)anilino]pyrimidine-5-carboxamide is sourced from PubChem (CID 46184856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).