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

C16H19N5O2 — CID 110202505

IUPACN-[(3S,4R)-4-(hydroxymethyl)-1-pyrimidin-2-ylpyrrolidin-3-yl]-4-methylpyridine-3-carboxamide
SMILESCc1ccncc1C(=O)N[C@@H]1CN(c2ncccn2)C[C@H]1CO
InChIInChI=1S/C16H19N5O2/c1-11-3-6-17-7-13(11)15(23)20-14-9-21(8-12(14)10-22)16-18-4-2-5-19-16/h2-7,12,14,22H,8-10H2,1H3,(H,20,23)/t12-,14+/m0/s1
InChIKeyCDQBTYHKQANELK-GXTWGEPZSA-N
MW313.36 g/mol
LogP0.41
Rot. Bonds4

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

N-[(3S,4R)-4-(hydroxymethyl)-1-pyrimidin-2-ylpyrrolidin-3-yl]-4-methylpyridine-3-carboxamide (PubChem CID 110202505) has the molecular formula C16H19N5O2 and a molecular weight of 313.36 g/mol. Its IUPAC name is N-[(3S,4R)-4-(hydroxymethyl)-1-pyrimidin-2-ylpyrrolidin-3-yl]-4-methylpyridine-3-carboxamide.

Molecular Properties

Compound NameN-[(3S,4R)-4-(hydroxymethyl)-1-pyrimidin-2-ylpyrrolidin-3-yl]-4-methylpyridine-3-carboxamide
PubChem CID110202505
Molecular FormulaC16H19N5O2
Molecular Weight313.36 g/mol
Exact Mass313.15
IUPAC NameN-[(3S,4R)-4-(hydroxymethyl)-1-pyrimidin-2-ylpyrrolidin-3-yl]-4-methylpyridine-3-carboxamide
SMILESCc1ccncc1C(=O)N[C@@H]1CN(c2ncccn2)C[C@H]1CO
InChIInChI=1S/C16H19N5O2/c1-11-3-6-17-7-13(11)15(23)20-14-9-21(8-12(14)10-22)16-18-4-2-5-19-16/h2-7,12,14,22H,8-10H2,1H3,(H,20,23)/t12-,14+/m0/s1
InChIKeyCDQBTYHKQANELK-GXTWGEPZSA-N
XLogP0.41
TPSA91.24 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.36
LogP ≤ 50.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(3S,4R)-4-(hydroxymethyl)-1-pyrimidin-2-ylpyrrolidin-3-yl]-4-methylpyridine-3-carboxamide?
The IUPAC name of N-[(3S,4R)-4-(hydroxymethyl)-1-pyrimidin-2-ylpyrrolidin-3-yl]-4-methylpyridine-3-carboxamide (CID 110202505) is N-[(3S,4R)-4-(hydroxymethyl)-1-pyrimidin-2-ylpyrrolidin-3-yl]-4-methylpyridine-3-carboxamide.
What is the SMILES notation for N-[(3S,4R)-4-(hydroxymethyl)-1-pyrimidin-2-ylpyrrolidin-3-yl]-4-methylpyridine-3-carboxamide?
The canonical SMILES for N-[(3S,4R)-4-(hydroxymethyl)-1-pyrimidin-2-ylpyrrolidin-3-yl]-4-methylpyridine-3-carboxamide is Cc1ccncc1C(=O)N[C@@H]1CN(c2ncccn2)C[C@H]1CO.
What is the InChIKey of N-[(3S,4R)-4-(hydroxymethyl)-1-pyrimidin-2-ylpyrrolidin-3-yl]-4-methylpyridine-3-carboxamide?
The InChIKey is CDQBTYHKQANELK-GXTWGEPZSA-N. The full InChI is InChI=1S/C16H19N5O2/c1-11-3-6-17-7-13(11)15(23)20-14-9-21(8-12(14)10-22)16-18-4-2-5-19-16/h2-7,12,14,22H,8-10H2,1H3,(H,20,23)/t12-,14+/m0/s1.
What are the key properties of N-[(3S,4R)-4-(hydroxymethyl)-1-pyrimidin-2-ylpyrrolidin-3-yl]-4-methylpyridine-3-carboxamide?
N-[(3S,4R)-4-(hydroxymethyl)-1-pyrimidin-2-ylpyrrolidin-3-yl]-4-methylpyridine-3-carboxamide has a molecular weight of 313.36 g/mol, XLogP of 0.41, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S,4R)-4-(hydroxymethyl)-1-pyrimidin-2-ylpyrrolidin-3-yl]-4-methylpyridine-3-carboxamide is sourced from PubChem (CID 110202505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).