N-[(3S,4R)-4-(hydroxymethyl)-1-pyrimidin-2-ylpyrrolidin-3-yl]-1-methylimidazole-4-carboxamide

C14H18N6O2 — CID 110202514

IUPACN-[(3S,4R)-4-(hydroxymethyl)-1-pyrimidin-2-ylpyrrolidin-3-yl]-1-methylimidazole-4-carboxamide
SMILESCn1cnc(C(=O)N[C@@H]2CN(c3ncccn3)C[C@H]2CO)c1
InChIInChI=1S/C14H18N6O2/c1-19-6-12(17-9-19)13(22)18-11-7-20(5-10(11)8-21)14-15-3-2-4-16-14/h2-4,6,9-11,21H,5,7-8H2,1H3,(H,18,22)/t10-,11+/m0/s1
InChIKeySFBYFJGHZAXVEZ-WDEREUQCSA-N
MW302.34 g/mol
LogP-0.56
Rot. Bonds4

About N-[(3S,4R)-4-(hydroxymethyl)-1-pyrimidin-2-ylpyrrolidin-3-yl]-1-methylimidazole-4-carboxamide

N-[(3S,4R)-4-(hydroxymethyl)-1-pyrimidin-2-ylpyrrolidin-3-yl]-1-methylimidazole-4-carboxamide (PubChem CID 110202514) has the molecular formula C14H18N6O2 and a molecular weight of 302.34 g/mol. Its IUPAC name is N-[(3S,4R)-4-(hydroxymethyl)-1-pyrimidin-2-ylpyrrolidin-3-yl]-1-methylimidazole-4-carboxamide.

Molecular Properties

Compound NameN-[(3S,4R)-4-(hydroxymethyl)-1-pyrimidin-2-ylpyrrolidin-3-yl]-1-methylimidazole-4-carboxamide
PubChem CID110202514
Molecular FormulaC14H18N6O2
Molecular Weight302.34 g/mol
Exact Mass302.15
IUPAC NameN-[(3S,4R)-4-(hydroxymethyl)-1-pyrimidin-2-ylpyrrolidin-3-yl]-1-methylimidazole-4-carboxamide
SMILESCn1cnc(C(=O)N[C@@H]2CN(c3ncccn3)C[C@H]2CO)c1
InChIInChI=1S/C14H18N6O2/c1-19-6-12(17-9-19)13(22)18-11-7-20(5-10(11)8-21)14-15-3-2-4-16-14/h2-4,6,9-11,21H,5,7-8H2,1H3,(H,18,22)/t10-,11+/m0/s1
InChIKeySFBYFJGHZAXVEZ-WDEREUQCSA-N
XLogP-0.56
TPSA96.17 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.34
LogP ≤ 5-0.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[(3S,4R)-4-(hydroxymethyl)-1-pyrimidin-2-ylpyrrolidin-3-yl]-1-methylimidazole-4-carboxamide?
The IUPAC name of N-[(3S,4R)-4-(hydroxymethyl)-1-pyrimidin-2-ylpyrrolidin-3-yl]-1-methylimidazole-4-carboxamide (CID 110202514) is N-[(3S,4R)-4-(hydroxymethyl)-1-pyrimidin-2-ylpyrrolidin-3-yl]-1-methylimidazole-4-carboxamide.
What is the SMILES notation for N-[(3S,4R)-4-(hydroxymethyl)-1-pyrimidin-2-ylpyrrolidin-3-yl]-1-methylimidazole-4-carboxamide?
The canonical SMILES for N-[(3S,4R)-4-(hydroxymethyl)-1-pyrimidin-2-ylpyrrolidin-3-yl]-1-methylimidazole-4-carboxamide is Cn1cnc(C(=O)N[C@@H]2CN(c3ncccn3)C[C@H]2CO)c1.
What is the InChIKey of N-[(3S,4R)-4-(hydroxymethyl)-1-pyrimidin-2-ylpyrrolidin-3-yl]-1-methylimidazole-4-carboxamide?
The InChIKey is SFBYFJGHZAXVEZ-WDEREUQCSA-N. The full InChI is InChI=1S/C14H18N6O2/c1-19-6-12(17-9-19)13(22)18-11-7-20(5-10(11)8-21)14-15-3-2-4-16-14/h2-4,6,9-11,21H,5,7-8H2,1H3,(H,18,22)/t10-,11+/m0/s1.
What are the key properties of N-[(3S,4R)-4-(hydroxymethyl)-1-pyrimidin-2-ylpyrrolidin-3-yl]-1-methylimidazole-4-carboxamide?
N-[(3S,4R)-4-(hydroxymethyl)-1-pyrimidin-2-ylpyrrolidin-3-yl]-1-methylimidazole-4-carboxamide has a molecular weight of 302.34 g/mol, XLogP of -0.56, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S,4R)-4-(hydroxymethyl)-1-pyrimidin-2-ylpyrrolidin-3-yl]-1-methylimidazole-4-carboxamide is sourced from PubChem (CID 110202514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).