N-[(3S,4R)-4-(hydroxymethyl)-1-pyrimidin-2-ylpyrrolidin-3-yl]-1,3-benzodioxole-5-carboxamide

C17H18N4O4 — CID 110202522

IUPACN-[(3S,4R)-4-(hydroxymethyl)-1-pyrimidin-2-ylpyrrolidin-3-yl]-1,3-benzodioxole-5-carboxamide
SMILESO=C(N[C@@H]1CN(c2ncccn2)C[C@H]1CO)c1ccc2c(c1)OCO2
InChIInChI=1S/C17H18N4O4/c22-9-12-7-21(17-18-4-1-5-19-17)8-13(12)20-16(23)11-2-3-14-15(6-11)25-10-24-14/h1-6,12-13,22H,7-10H2,(H,20,23)/t12-,13+/m0/s1
InChIKeyRQHCXOJPRWNMTA-QWHCGFSZSA-N
MW342.36 g/mol
LogP0.43
Rot. Bonds4

About N-[(3S,4R)-4-(hydroxymethyl)-1-pyrimidin-2-ylpyrrolidin-3-yl]-1,3-benzodioxole-5-carboxamide

N-[(3S,4R)-4-(hydroxymethyl)-1-pyrimidin-2-ylpyrrolidin-3-yl]-1,3-benzodioxole-5-carboxamide (PubChem CID 110202522) has the molecular formula C17H18N4O4 and a molecular weight of 342.36 g/mol. Its IUPAC name is N-[(3S,4R)-4-(hydroxymethyl)-1-pyrimidin-2-ylpyrrolidin-3-yl]-1,3-benzodioxole-5-carboxamide.

Molecular Properties

Compound NameN-[(3S,4R)-4-(hydroxymethyl)-1-pyrimidin-2-ylpyrrolidin-3-yl]-1,3-benzodioxole-5-carboxamide
PubChem CID110202522
Molecular FormulaC17H18N4O4
Molecular Weight342.36 g/mol
Exact Mass342.13
IUPAC NameN-[(3S,4R)-4-(hydroxymethyl)-1-pyrimidin-2-ylpyrrolidin-3-yl]-1,3-benzodioxole-5-carboxamide
SMILESO=C(N[C@@H]1CN(c2ncccn2)C[C@H]1CO)c1ccc2c(c1)OCO2
InChIInChI=1S/C17H18N4O4/c22-9-12-7-21(17-18-4-1-5-19-17)8-13(12)20-16(23)11-2-3-14-15(6-11)25-10-24-14/h1-6,12-13,22H,7-10H2,(H,20,23)/t12-,13+/m0/s1
InChIKeyRQHCXOJPRWNMTA-QWHCGFSZSA-N
XLogP0.43
TPSA96.81 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.36
LogP ≤ 50.43
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]-1,3-benzodioxole-5-carboxamide?
The IUPAC name of N-[(3S,4R)-4-(hydroxymethyl)-1-pyrimidin-2-ylpyrrolidin-3-yl]-1,3-benzodioxole-5-carboxamide (CID 110202522) is N-[(3S,4R)-4-(hydroxymethyl)-1-pyrimidin-2-ylpyrrolidin-3-yl]-1,3-benzodioxole-5-carboxamide.
What is the SMILES notation for N-[(3S,4R)-4-(hydroxymethyl)-1-pyrimidin-2-ylpyrrolidin-3-yl]-1,3-benzodioxole-5-carboxamide?
The canonical SMILES for N-[(3S,4R)-4-(hydroxymethyl)-1-pyrimidin-2-ylpyrrolidin-3-yl]-1,3-benzodioxole-5-carboxamide is O=C(N[C@@H]1CN(c2ncccn2)C[C@H]1CO)c1ccc2c(c1)OCO2.
What is the InChIKey of N-[(3S,4R)-4-(hydroxymethyl)-1-pyrimidin-2-ylpyrrolidin-3-yl]-1,3-benzodioxole-5-carboxamide?
The InChIKey is RQHCXOJPRWNMTA-QWHCGFSZSA-N. The full InChI is InChI=1S/C17H18N4O4/c22-9-12-7-21(17-18-4-1-5-19-17)8-13(12)20-16(23)11-2-3-14-15(6-11)25-10-24-14/h1-6,12-13,22H,7-10H2,(H,20,23)/t12-,13+/m0/s1.
What are the key properties of N-[(3S,4R)-4-(hydroxymethyl)-1-pyrimidin-2-ylpyrrolidin-3-yl]-1,3-benzodioxole-5-carboxamide?
N-[(3S,4R)-4-(hydroxymethyl)-1-pyrimidin-2-ylpyrrolidin-3-yl]-1,3-benzodioxole-5-carboxamide has a molecular weight of 342.36 g/mol, XLogP of 0.43, 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]-1,3-benzodioxole-5-carboxamide is sourced from PubChem (CID 110202522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).