2-(3-hydroxyanilino)-4-[[(3S)-3-hydroxypyrrolidin-1-yl]methyl]-1H-pyrimidin-6-one

C15H18N4O3 — CID 177376299

IUPAC2-(3-hydroxyanilino)-4-[[(3S)-3-hydroxypyrrolidin-1-yl]methyl]-1H-pyrimidin-6-one
SMILESO=c1cc(CN2CC[C@H](O)C2)nc(Nc2cccc(O)c2)[nH]1
InChIInChI=1S/C15H18N4O3/c20-12-3-1-2-10(6-12)16-15-17-11(7-14(22)18-15)8-19-5-4-13(21)9-19/h1-3,6-7,13,20-21H,4-5,8-9H2,(H2,16,17,18,22)/t13-/m0/s1
InChIKeyFYFQCWLADQVPTB-ZDUSSCGKSA-N
MW302.33 g/mol
LogP0.79
Rot. Bonds4

About 2-(3-hydroxyanilino)-4-[[(3S)-3-hydroxypyrrolidin-1-yl]methyl]-1H-pyrimidin-6-one

2-(3-hydroxyanilino)-4-[[(3S)-3-hydroxypyrrolidin-1-yl]methyl]-1H-pyrimidin-6-one (PubChem CID 177376299) has the molecular formula C15H18N4O3 and a molecular weight of 302.33 g/mol. Its IUPAC name is 2-(3-hydroxyanilino)-4-[[(3S)-3-hydroxypyrrolidin-1-yl]methyl]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-(3-hydroxyanilino)-4-[[(3S)-3-hydroxypyrrolidin-1-yl]methyl]-1H-pyrimidin-6-one
PubChem CID177376299
Molecular FormulaC15H18N4O3
Molecular Weight302.33 g/mol
Exact Mass302.14
IUPAC Name2-(3-hydroxyanilino)-4-[[(3S)-3-hydroxypyrrolidin-1-yl]methyl]-1H-pyrimidin-6-one
SMILESO=c1cc(CN2CC[C@H](O)C2)nc(Nc2cccc(O)c2)[nH]1
InChIInChI=1S/C15H18N4O3/c20-12-3-1-2-10(6-12)16-15-17-11(7-14(22)18-15)8-19-5-4-13(21)9-19/h1-3,6-7,13,20-21H,4-5,8-9H2,(H2,16,17,18,22)/t13-/m0/s1
InChIKeyFYFQCWLADQVPTB-ZDUSSCGKSA-N
XLogP0.79
TPSA101.48 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.33
LogP ≤ 50.79
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(3-hydroxyanilino)-4-[[(3S)-3-hydroxypyrrolidin-1-yl]methyl]-1H-pyrimidin-6-one?
The IUPAC name of 2-(3-hydroxyanilino)-4-[[(3S)-3-hydroxypyrrolidin-1-yl]methyl]-1H-pyrimidin-6-one (CID 177376299) is 2-(3-hydroxyanilino)-4-[[(3S)-3-hydroxypyrrolidin-1-yl]methyl]-1H-pyrimidin-6-one.
What is the SMILES notation for 2-(3-hydroxyanilino)-4-[[(3S)-3-hydroxypyrrolidin-1-yl]methyl]-1H-pyrimidin-6-one?
The canonical SMILES for 2-(3-hydroxyanilino)-4-[[(3S)-3-hydroxypyrrolidin-1-yl]methyl]-1H-pyrimidin-6-one is O=c1cc(CN2CC[C@H](O)C2)nc(Nc2cccc(O)c2)[nH]1.
What is the InChIKey of 2-(3-hydroxyanilino)-4-[[(3S)-3-hydroxypyrrolidin-1-yl]methyl]-1H-pyrimidin-6-one?
The InChIKey is FYFQCWLADQVPTB-ZDUSSCGKSA-N. The full InChI is InChI=1S/C15H18N4O3/c20-12-3-1-2-10(6-12)16-15-17-11(7-14(22)18-15)8-19-5-4-13(21)9-19/h1-3,6-7,13,20-21H,4-5,8-9H2,(H2,16,17,18,22)/t13-/m0/s1.
What are the key properties of 2-(3-hydroxyanilino)-4-[[(3S)-3-hydroxypyrrolidin-1-yl]methyl]-1H-pyrimidin-6-one?
2-(3-hydroxyanilino)-4-[[(3S)-3-hydroxypyrrolidin-1-yl]methyl]-1H-pyrimidin-6-one has a molecular weight of 302.33 g/mol, XLogP of 0.79, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-hydroxyanilino)-4-[[(3S)-3-hydroxypyrrolidin-1-yl]methyl]-1H-pyrimidin-6-one is sourced from PubChem (CID 177376299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).