1-[5-methyl-2-[[(3S)-oxolan-3-yl]amino]pyrimidin-4-yl]-N-[(3-methylphenyl)methyl]imidazole-4-carboxamide;sulfane

C21H26N6O2S — CID 162182996

IUPAC1-[5-methyl-2-[[(3S)-oxolan-3-yl]amino]pyrimidin-4-yl]-N-[(3-methylphenyl)methyl]imidazole-4-carboxamide;sulfane
SMILESCc1cccc(CNC(=O)c2cn(-c3nc(N[C@H]4CCOC4)ncc3C)cn2)c1.S
InChIInChI=1S/C21H24N6O2.H2S/c1-14-4-3-5-16(8-14)10-22-20(28)18-11-27(13-24-18)19-15(2)9-23-21(26-19)25-17-6-7-29-12-17;/h3-5,8-9,11,13,17H,6-7,10,12H2,1-2H3,(H,22,28)(H,23,25,26);1H2/t17-;/m0./s1
InChIKeyZPHFDNJVKGSDBS-LMOVPXPDSA-N
MW426.55 g/mol
LogP2.52
Rot. Bonds6

About 1-[5-methyl-2-[[(3S)-oxolan-3-yl]amino]pyrimidin-4-yl]-N-[(3-methylphenyl)methyl]imidazole-4-carboxamide;sulfane

1-[5-methyl-2-[[(3S)-oxolan-3-yl]amino]pyrimidin-4-yl]-N-[(3-methylphenyl)methyl]imidazole-4-carboxamide;sulfane (PubChem CID 162182996) has the molecular formula C21H26N6O2S and a molecular weight of 426.55 g/mol. Its IUPAC name is 1-[5-methyl-2-[[(3S)-oxolan-3-yl]amino]pyrimidin-4-yl]-N-[(3-methylphenyl)methyl]imidazole-4-carboxamide;sulfane.

Molecular Properties

Compound Name1-[5-methyl-2-[[(3S)-oxolan-3-yl]amino]pyrimidin-4-yl]-N-[(3-methylphenyl)methyl]imidazole-4-carboxamide;sulfane
PubChem CID162182996
Molecular FormulaC21H26N6O2S
Molecular Weight426.55 g/mol
Exact Mass426.18
IUPAC Name1-[5-methyl-2-[[(3S)-oxolan-3-yl]amino]pyrimidin-4-yl]-N-[(3-methylphenyl)methyl]imidazole-4-carboxamide;sulfane
SMILESCc1cccc(CNC(=O)c2cn(-c3nc(N[C@H]4CCOC4)ncc3C)cn2)c1.S
InChIInChI=1S/C21H24N6O2.H2S/c1-14-4-3-5-16(8-14)10-22-20(28)18-11-27(13-24-18)19-15(2)9-23-21(26-19)25-17-6-7-29-12-17;/h3-5,8-9,11,13,17H,6-7,10,12H2,1-2H3,(H,22,28)(H,23,25,26);1H2/t17-;/m0./s1
InChIKeyZPHFDNJVKGSDBS-LMOVPXPDSA-N
XLogP2.52
TPSA93.96 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.55
LogP ≤ 52.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N-[(1R)-1-(3-fluoro-5-methylphenyl)ethyl]-1-[5-methyl-2-(oxan-4-ylamino)pyrimidin-4-yl]imidazole-4-carboxamide
CID 171106960
N-[(3-methylphenyl)methyl]-7-(oxan-4-ylamino)-1,6-naphthyridine-2-carboxamide
CID 121474072
2-(cyclohexylamino)-6-methyl-N-[(3-methylphenyl)methyl]pyrimidine-4-carboxamide
CID 109322632
N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-1-[5-methyl-2-[(1-methylpiperidin-4-yl)amino]pyrimidin-4-yl]imidazole-4-carboxamide;sulfane
CID 158763190
6-N-cycloheptyl-2-N-[(3-methylphenyl)methyl]pyridine-2,6-dicarboxamide
CID 109097432
N-[(3-methylphenyl)methyl]-6,8-dihydro-5H-imidazo[2,1-c][1,4]oxazine-2-carboxamide
CID 71838130
2-N-[(3-methylphenyl)methyl]-6-N-(oxolan-2-ylmethyl)pyridine-2,6-dicarboxamide
CID 109096140
6-(cyclopentylamino)-N-[(3-methylphenyl)methyl]pyrimidine-4-carboxamide
CID 109341214
4-N,6-N-bis[(3-methylphenyl)methyl]pyrimidine-4,6-dicarboxamide
CID 5289109
6-(cyclohexylamino)-N-[(3-methylphenyl)methyl]pyrimidine-4-carboxamide
CID 109341823
2-N-cyclopropyl-4-N-[(3-methylphenyl)methyl]-1,3-thiazole-2,4-dicarboxamide
CID 53158485
N-[(3-methylphenyl)methyl]oxane-4-carboxamide
CID 30797255

Frequently Asked Questions

What is the IUPAC name of 1-[5-methyl-2-[[(3S)-oxolan-3-yl]amino]pyrimidin-4-yl]-N-[(3-methylphenyl)methyl]imidazole-4-carboxamide;sulfane?
The IUPAC name of 1-[5-methyl-2-[[(3S)-oxolan-3-yl]amino]pyrimidin-4-yl]-N-[(3-methylphenyl)methyl]imidazole-4-carboxamide;sulfane (CID 162182996) is 1-[5-methyl-2-[[(3S)-oxolan-3-yl]amino]pyrimidin-4-yl]-N-[(3-methylphenyl)methyl]imidazole-4-carboxamide;sulfane.
What is the SMILES notation for 1-[5-methyl-2-[[(3S)-oxolan-3-yl]amino]pyrimidin-4-yl]-N-[(3-methylphenyl)methyl]imidazole-4-carboxamide;sulfane?
The canonical SMILES for 1-[5-methyl-2-[[(3S)-oxolan-3-yl]amino]pyrimidin-4-yl]-N-[(3-methylphenyl)methyl]imidazole-4-carboxamide;sulfane is Cc1cccc(CNC(=O)c2cn(-c3nc(N[C@H]4CCOC4)ncc3C)cn2)c1.S.
What is the InChIKey of 1-[5-methyl-2-[[(3S)-oxolan-3-yl]amino]pyrimidin-4-yl]-N-[(3-methylphenyl)methyl]imidazole-4-carboxamide;sulfane?
The InChIKey is ZPHFDNJVKGSDBS-LMOVPXPDSA-N. The full InChI is InChI=1S/C21H24N6O2.H2S/c1-14-4-3-5-16(8-14)10-22-20(28)18-11-27(13-24-18)19-15(2)9-23-21(26-19)25-17-6-7-29-12-17;/h3-5,8-9,11,13,17H,6-7,10,12H2,1-2H3,(H,22,28)(H,23,25,26);1H2/t17-;/m0./s1.
What are the key properties of 1-[5-methyl-2-[[(3S)-oxolan-3-yl]amino]pyrimidin-4-yl]-N-[(3-methylphenyl)methyl]imidazole-4-carboxamide;sulfane?
1-[5-methyl-2-[[(3S)-oxolan-3-yl]amino]pyrimidin-4-yl]-N-[(3-methylphenyl)methyl]imidazole-4-carboxamide;sulfane has a molecular weight of 426.55 g/mol, XLogP of 2.52, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-methyl-2-[[(3S)-oxolan-3-yl]amino]pyrimidin-4-yl]-N-[(3-methylphenyl)methyl]imidazole-4-carboxamide;sulfane is sourced from PubChem (CID 162182996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).