4-[[4-(hydroxymethyl)phenyl]methylamino]-1H-pyrimidin-6-one

C12H13N3O2 — CID 136826656

IUPAC4-[[4-(hydroxymethyl)phenyl]methylamino]-1H-pyrimidin-6-one
SMILESO=c1cc(NCc2ccc(CO)cc2)nc[nH]1
InChIInChI=1S/C12H13N3O2/c16-7-10-3-1-9(2-4-10)6-13-11-5-12(17)15-8-14-11/h1-5,8,16H,6-7H2,(H2,13,14,15,17)
InChIKeyVALRIJTXUZVOKF-UHFFFAOYSA-N
MW231.25 g/mol
LogP0.87
Rot. Bonds4

About 4-[[4-(hydroxymethyl)phenyl]methylamino]-1H-pyrimidin-6-one

4-[[4-(hydroxymethyl)phenyl]methylamino]-1H-pyrimidin-6-one (PubChem CID 136826656) has the molecular formula C12H13N3O2 and a molecular weight of 231.25 g/mol. Its IUPAC name is 4-[[4-(hydroxymethyl)phenyl]methylamino]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-[[4-(hydroxymethyl)phenyl]methylamino]-1H-pyrimidin-6-one
PubChem CID136826656
Molecular FormulaC12H13N3O2
Molecular Weight231.25 g/mol
Exact Mass231.10
IUPAC Name4-[[4-(hydroxymethyl)phenyl]methylamino]-1H-pyrimidin-6-one
SMILESO=c1cc(NCc2ccc(CO)cc2)nc[nH]1
InChIInChI=1S/C12H13N3O2/c16-7-10-3-1-9(2-4-10)6-13-11-5-12(17)15-8-14-11/h1-5,8,16H,6-7H2,(H2,13,14,15,17)
InChIKeyVALRIJTXUZVOKF-UHFFFAOYSA-N
XLogP0.87
TPSA78.01 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.25
LogP ≤ 50.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

[2-Fluoro-4-[(1,4,5,6-tetrahydropyrimidin-2-ylamino)methyl]phenyl]methanol
CID 121652916
2-[[3-Fluoro-4-(hydroxymethyl)phenyl]methyl]-1-prop-2-enylguanidine
CID 121662051
[4-(Hydroxymethyl)phenyl]methylurea
CID 23301761
N-[[4-(hydroxymethyl)phenyl]methyl]prop-2-enamide
CID 67414130
4-[(2-hydroxy-2-phenylethyl)amino]-5-methanimidoyl-1H-pyrimidin-6-one
CID 142971942
4-[4-(hydroxymethyl)phenyl]-1H-pyrimidin-6-one
CID 176047579
3-[[4-(Hydroxymethyl)phenyl]methyl]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 103483758
3-[[4-(Hydroxymethyl)phenyl]methyl]-2,6-dimethylpyrimidin-4-one
CID 104017313
3-[[4-(Hydroxymethyl)phenyl]methyl]-5-iodopyrimidin-4-one
CID 104017329
3-[[4-(Hydroxymethyl)phenyl]methyl]-5-iodo-6-methylpyrimidin-4-one
CID 104017330
1-[[4-(Hydroxymethyl)phenyl]methyl]pyrimidine-2,4-dione
CID 104017731
3-(3-Aminopropyl)-1-[[4-(hydroxymethyl)phenyl]methyl]pyrimidine-2,4-dione
CID 106933847

Frequently Asked Questions

What is the IUPAC name of 4-[[4-(hydroxymethyl)phenyl]methylamino]-1H-pyrimidin-6-one?
The IUPAC name of 4-[[4-(hydroxymethyl)phenyl]methylamino]-1H-pyrimidin-6-one (CID 136826656) is 4-[[4-(hydroxymethyl)phenyl]methylamino]-1H-pyrimidin-6-one.
What is the SMILES notation for 4-[[4-(hydroxymethyl)phenyl]methylamino]-1H-pyrimidin-6-one?
The canonical SMILES for 4-[[4-(hydroxymethyl)phenyl]methylamino]-1H-pyrimidin-6-one is O=c1cc(NCc2ccc(CO)cc2)nc[nH]1.
What is the InChIKey of 4-[[4-(hydroxymethyl)phenyl]methylamino]-1H-pyrimidin-6-one?
The InChIKey is VALRIJTXUZVOKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O2/c16-7-10-3-1-9(2-4-10)6-13-11-5-12(17)15-8-14-11/h1-5,8,16H,6-7H2,(H2,13,14,15,17).
What are the key properties of 4-[[4-(hydroxymethyl)phenyl]methylamino]-1H-pyrimidin-6-one?
4-[[4-(hydroxymethyl)phenyl]methylamino]-1H-pyrimidin-6-one has a molecular weight of 231.25 g/mol, XLogP of 0.87, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(hydroxymethyl)phenyl]methylamino]-1H-pyrimidin-6-one is sourced from PubChem (CID 136826656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).