[3-(hydroxymethyl)pyrrolidin-1-yl]-[2-(pyridin-3-ylmethylamino)pyrimidin-5-yl]methanone

C16H19N5O2 — CID 139580339

IUPAC[3-(hydroxymethyl)pyrrolidin-1-yl]-[2-(pyridin-3-ylmethylamino)pyrimidin-5-yl]methanone
SMILESO=C(c1cnc(NCc2cccnc2)nc1)N1CCC(CO)C1
InChIInChI=1S/C16H19N5O2/c22-11-13-3-5-21(10-13)15(23)14-8-19-16(20-9-14)18-7-12-2-1-4-17-6-12/h1-2,4,6,8-9,13,22H,3,5,7,10-11H2,(H,18,19,20)
InChIKeyDTYDSWYSJPVNSL-UHFFFAOYSA-N
MW313.36 g/mol
LogP0.94
Rot. Bonds5

About [3-(hydroxymethyl)pyrrolidin-1-yl]-[2-(pyridin-3-ylmethylamino)pyrimidin-5-yl]methanone

[3-(hydroxymethyl)pyrrolidin-1-yl]-[2-(pyridin-3-ylmethylamino)pyrimidin-5-yl]methanone (PubChem CID 139580339) has the molecular formula C16H19N5O2 and a molecular weight of 313.36 g/mol. Its IUPAC name is [3-(hydroxymethyl)pyrrolidin-1-yl]-[2-(pyridin-3-ylmethylamino)pyrimidin-5-yl]methanone.

Molecular Properties

Compound Name[3-(hydroxymethyl)pyrrolidin-1-yl]-[2-(pyridin-3-ylmethylamino)pyrimidin-5-yl]methanone
PubChem CID139580339
Molecular FormulaC16H19N5O2
Molecular Weight313.36 g/mol
Exact Mass313.15
IUPAC Name[3-(hydroxymethyl)pyrrolidin-1-yl]-[2-(pyridin-3-ylmethylamino)pyrimidin-5-yl]methanone
SMILESO=C(c1cnc(NCc2cccnc2)nc1)N1CCC(CO)C1
InChIInChI=1S/C16H19N5O2/c22-11-13-3-5-21(10-13)15(23)14-8-19-16(20-9-14)18-7-12-2-1-4-17-6-12/h1-2,4,6,8-9,13,22H,3,5,7,10-11H2,(H,18,19,20)
InChIKeyDTYDSWYSJPVNSL-UHFFFAOYSA-N
XLogP0.94
TPSA91.24 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.36
LogP ≤ 50.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [3-(hydroxymethyl)pyrrolidin-1-yl]-[2-(pyridin-3-ylmethylamino)pyrimidin-5-yl]methanone?
The IUPAC name of [3-(hydroxymethyl)pyrrolidin-1-yl]-[2-(pyridin-3-ylmethylamino)pyrimidin-5-yl]methanone (CID 139580339) is [3-(hydroxymethyl)pyrrolidin-1-yl]-[2-(pyridin-3-ylmethylamino)pyrimidin-5-yl]methanone.
What is the SMILES notation for [3-(hydroxymethyl)pyrrolidin-1-yl]-[2-(pyridin-3-ylmethylamino)pyrimidin-5-yl]methanone?
The canonical SMILES for [3-(hydroxymethyl)pyrrolidin-1-yl]-[2-(pyridin-3-ylmethylamino)pyrimidin-5-yl]methanone is O=C(c1cnc(NCc2cccnc2)nc1)N1CCC(CO)C1.
What is the InChIKey of [3-(hydroxymethyl)pyrrolidin-1-yl]-[2-(pyridin-3-ylmethylamino)pyrimidin-5-yl]methanone?
The InChIKey is DTYDSWYSJPVNSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N5O2/c22-11-13-3-5-21(10-13)15(23)14-8-19-16(20-9-14)18-7-12-2-1-4-17-6-12/h1-2,4,6,8-9,13,22H,3,5,7,10-11H2,(H,18,19,20).
What are the key properties of [3-(hydroxymethyl)pyrrolidin-1-yl]-[2-(pyridin-3-ylmethylamino)pyrimidin-5-yl]methanone?
[3-(hydroxymethyl)pyrrolidin-1-yl]-[2-(pyridin-3-ylmethylamino)pyrimidin-5-yl]methanone has a molecular weight of 313.36 g/mol, XLogP of 0.94, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(hydroxymethyl)pyrrolidin-1-yl]-[2-(pyridin-3-ylmethylamino)pyrimidin-5-yl]methanone is sourced from PubChem (CID 139580339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).