2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[3-methoxy-5-(tetrazol-1-yl)anilino]pyrimidine-5-carboxamide

C19H24N10O2 — CID 46184135

IUPAC2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[3-methoxy-5-(tetrazol-1-yl)anilino]pyrimidine-5-carboxamide
SMILESCOc1cc(Nc2nc(N[C@@H]3CCCC[C@@H]3N)ncc2C(N)=O)cc(-n2cnnn2)c1
InChIInChI=1S/C19H24N10O2/c1-31-13-7-11(6-12(8-13)29-10-23-27-28-29)24-18-14(17(21)30)9-22-19(26-18)25-16-5-3-2-4-15(16)20/h6-10,15-16H,2-5,20H2,1H3,(H2,21,30)(H2,22,24,25,26)/t15-,16+/m0/s1
InChIKeyGOZFKUKBAGWCLB-JKSUJKDBSA-N
MW424.47 g/mol
LogP0.99
Rot. Bonds7

About 2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[3-methoxy-5-(tetrazol-1-yl)anilino]pyrimidine-5-carboxamide

2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[3-methoxy-5-(tetrazol-1-yl)anilino]pyrimidine-5-carboxamide (PubChem CID 46184135) has the molecular formula C19H24N10O2 and a molecular weight of 424.47 g/mol. Its IUPAC name is 2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[3-methoxy-5-(tetrazol-1-yl)anilino]pyrimidine-5-carboxamide.

Molecular Properties

Compound Name2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[3-methoxy-5-(tetrazol-1-yl)anilino]pyrimidine-5-carboxamide
PubChem CID46184135
Molecular FormulaC19H24N10O2
Molecular Weight424.47 g/mol
Exact Mass424.21
IUPAC Name2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[3-methoxy-5-(tetrazol-1-yl)anilino]pyrimidine-5-carboxamide
SMILESCOc1cc(Nc2nc(N[C@@H]3CCCC[C@@H]3N)ncc2C(N)=O)cc(-n2cnnn2)c1
InChIInChI=1S/C19H24N10O2/c1-31-13-7-11(6-12(8-13)29-10-23-27-28-29)24-18-14(17(21)30)9-22-19(26-18)25-16-5-3-2-4-15(16)20/h6-10,15-16H,2-5,20H2,1H3,(H2,21,30)(H2,22,24,25,26)/t15-,16+/m0/s1
InChIKeyGOZFKUKBAGWCLB-JKSUJKDBSA-N
XLogP0.99
TPSA171.78 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.47
LogP ≤ 50.99
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of 2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[3-methoxy-5-(tetrazol-1-yl)anilino]pyrimidine-5-carboxamide?
The IUPAC name of 2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[3-methoxy-5-(tetrazol-1-yl)anilino]pyrimidine-5-carboxamide (CID 46184135) is 2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[3-methoxy-5-(tetrazol-1-yl)anilino]pyrimidine-5-carboxamide.
What is the SMILES notation for 2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[3-methoxy-5-(tetrazol-1-yl)anilino]pyrimidine-5-carboxamide?
The canonical SMILES for 2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[3-methoxy-5-(tetrazol-1-yl)anilino]pyrimidine-5-carboxamide is COc1cc(Nc2nc(N[C@@H]3CCCC[C@@H]3N)ncc2C(N)=O)cc(-n2cnnn2)c1.
What is the InChIKey of 2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[3-methoxy-5-(tetrazol-1-yl)anilino]pyrimidine-5-carboxamide?
The InChIKey is GOZFKUKBAGWCLB-JKSUJKDBSA-N. The full InChI is InChI=1S/C19H24N10O2/c1-31-13-7-11(6-12(8-13)29-10-23-27-28-29)24-18-14(17(21)30)9-22-19(26-18)25-16-5-3-2-4-15(16)20/h6-10,15-16H,2-5,20H2,1H3,(H2,21,30)(H2,22,24,25,26)/t15-,16+/m0/s1.
What are the key properties of 2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[3-methoxy-5-(tetrazol-1-yl)anilino]pyrimidine-5-carboxamide?
2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[3-methoxy-5-(tetrazol-1-yl)anilino]pyrimidine-5-carboxamide has a molecular weight of 424.47 g/mol, XLogP of 0.99, 7 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[3-methoxy-5-(tetrazol-1-yl)anilino]pyrimidine-5-carboxamide is sourced from PubChem (CID 46184135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).