N-[(3S,3aS,7aS)-1-pyrimidin-2-yl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]-1-methylimidazole-2-carboxamide

C16H20N6O2 — CID 134690426

IUPACN-[(3S,3aS,7aS)-1-pyrimidin-2-yl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]-1-methylimidazole-2-carboxamide
SMILESCn1ccnc1C(=O)N[C@H]1CN(c2ncccn2)[C@H]2CCCO[C@@H]12
InChIInChI=1S/C16H20N6O2/c1-21-8-7-17-14(21)15(23)20-11-10-22(16-18-5-3-6-19-16)12-4-2-9-24-13(11)12/h3,5-8,11-13H,2,4,9-10H2,1H3,(H,20,23)/t11-,12-,13-/m0/s1
InChIKeyXUGRLSCBHQZEEF-AVGNSLFASA-N
MW328.38 g/mol
LogP0.38
Rot. Bonds3

About N-[(3S,3aS,7aS)-1-pyrimidin-2-yl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]-1-methylimidazole-2-carboxamide

N-[(3S,3aS,7aS)-1-pyrimidin-2-yl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]-1-methylimidazole-2-carboxamide (PubChem CID 134690426) has the molecular formula C16H20N6O2 and a molecular weight of 328.38 g/mol. Its IUPAC name is N-[(3S,3aS,7aS)-1-pyrimidin-2-yl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]-1-methylimidazole-2-carboxamide.

Molecular Properties

Compound NameN-[(3S,3aS,7aS)-1-pyrimidin-2-yl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]-1-methylimidazole-2-carboxamide
PubChem CID134690426
Molecular FormulaC16H20N6O2
Molecular Weight328.38 g/mol
Exact Mass328.16
IUPAC NameN-[(3S,3aS,7aS)-1-pyrimidin-2-yl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]-1-methylimidazole-2-carboxamide
SMILESCn1ccnc1C(=O)N[C@H]1CN(c2ncccn2)[C@H]2CCCO[C@@H]12
InChIInChI=1S/C16H20N6O2/c1-21-8-7-17-14(21)15(23)20-11-10-22(16-18-5-3-6-19-16)12-4-2-9-24-13(11)12/h3,5-8,11-13H,2,4,9-10H2,1H3,(H,20,23)/t11-,12-,13-/m0/s1
InChIKeyXUGRLSCBHQZEEF-AVGNSLFASA-N
XLogP0.38
TPSA85.17 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.38
LogP ≤ 50.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze N-[(3S,3aS,7aS)-1-pyrimidin-2-yl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]-1-methylimidazole-2-carboxamide with MolForge

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Related Compounds

4-imidazol-1-yl-N-(4-methoxycyclohexyl)pyrimidine-2-carboxamide
CID 166481661
N-[(3R,3aR,7aR)-1-pyrimidin-2-yl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]pyrazine-2-carboxamide
CID 97460464
N-[(3S,3aS,7aS)-1-(5-fluoropyrimidin-2-yl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]-1-methylimidazole-2-carboxamide
CID 134689078
N-(4-((7-morpholinoimidazo[1,2-c]pyrimidin-5-yl)oxy)cyclohexyl)pyrimidine-2-carboxamide
CID 170394581
N-[(3R,3aR,7aR)-1-(5-fluoropyrimidin-2-yl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]-1-methylimidazole-2-carboxamide
CID 97460440
N-[(3R,3aS,7aS)-1-(5-fluoropyrimidin-2-yl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]-1-methylimidazole-2-carboxamide
CID 124820546
N-[(3R,3aR,7aR)-1-(5-fluoropyrimidin-2-yl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]-1-methylimidazole-2-carboxamide;2,2,2-trifluoroacetic acid
CID 155827703
N-[2-[(3S,3aR,7aS)-3-[methyl(pyrimidin-5-ylmethyl)amino]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-2-oxoethyl]acetamide
CID 125238054
N-[(3S,3aS,7aS)-1-(5-methylpyrimidin-2-yl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]-1-methylimidazole-2-carboxamide
CID 125238933
(3aR,5R,7aR)-1-pyrimidin-2-yl-N-(2-pyrrolidin-1-ylethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide
CID 155902797
N-(4-methoxycyclohexyl)-4-(2-methylimidazol-1-yl)pyrimidine-2-carboxamide
CID 168112570
N-(4-ethoxycyclohexyl)-4-imidazol-1-ylpyrimidine-2-carboxamide
CID 168112582

Frequently Asked Questions

What is the IUPAC name of N-[(3S,3aS,7aS)-1-pyrimidin-2-yl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]-1-methylimidazole-2-carboxamide?
The IUPAC name of N-[(3S,3aS,7aS)-1-pyrimidin-2-yl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]-1-methylimidazole-2-carboxamide (CID 134690426) is N-[(3S,3aS,7aS)-1-pyrimidin-2-yl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]-1-methylimidazole-2-carboxamide.
What is the SMILES notation for N-[(3S,3aS,7aS)-1-pyrimidin-2-yl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]-1-methylimidazole-2-carboxamide?
The canonical SMILES for N-[(3S,3aS,7aS)-1-pyrimidin-2-yl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]-1-methylimidazole-2-carboxamide is Cn1ccnc1C(=O)N[C@H]1CN(c2ncccn2)[C@H]2CCCO[C@@H]12.
What is the InChIKey of N-[(3S,3aS,7aS)-1-pyrimidin-2-yl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]-1-methylimidazole-2-carboxamide?
The InChIKey is XUGRLSCBHQZEEF-AVGNSLFASA-N. The full InChI is InChI=1S/C16H20N6O2/c1-21-8-7-17-14(21)15(23)20-11-10-22(16-18-5-3-6-19-16)12-4-2-9-24-13(11)12/h3,5-8,11-13H,2,4,9-10H2,1H3,(H,20,23)/t11-,12-,13-/m0/s1.
What are the key properties of N-[(3S,3aS,7aS)-1-pyrimidin-2-yl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]-1-methylimidazole-2-carboxamide?
N-[(3S,3aS,7aS)-1-pyrimidin-2-yl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]-1-methylimidazole-2-carboxamide has a molecular weight of 328.38 g/mol, XLogP of 0.38, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S,3aS,7aS)-1-pyrimidin-2-yl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]-1-methylimidazole-2-carboxamide is sourced from PubChem (CID 134690426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).