1-benzyl-4-(diaminomethylamino)pyrimidin-2-one

C12H15N5O — CID 67218198

IUPAC1-benzyl-4-(diaminomethylamino)pyrimidin-2-one
SMILESNC(N)Nc1ccn(Cc2ccccc2)c(=O)n1
InChIInChI=1S/C12H15N5O/c13-11(14)15-10-6-7-17(12(18)16-10)8-9-4-2-1-3-5-9/h1-7,11H,8,13-14H2,(H,15,16,18)
InChIKeyNOISJEBYPMCHDX-UHFFFAOYSA-N
MW245.29 g/mol
LogP-0.10
Rot. Bonds4

About 1-benzyl-4-(diaminomethylamino)pyrimidin-2-one

1-benzyl-4-(diaminomethylamino)pyrimidin-2-one (PubChem CID 67218198) has the molecular formula C12H15N5O and a molecular weight of 245.29 g/mol. Its IUPAC name is 1-benzyl-4-(diaminomethylamino)pyrimidin-2-one.

Molecular Properties

Compound Name1-benzyl-4-(diaminomethylamino)pyrimidin-2-one
PubChem CID67218198
Molecular FormulaC12H15N5O
Molecular Weight245.29 g/mol
Exact Mass245.13
IUPAC Name1-benzyl-4-(diaminomethylamino)pyrimidin-2-one
SMILESNC(N)Nc1ccn(Cc2ccccc2)c(=O)n1
InChIInChI=1S/C12H15N5O/c13-11(14)15-10-6-7-17(12(18)16-10)8-9-4-2-1-3-5-9/h1-7,11H,8,13-14H2,(H,15,16,18)
InChIKeyNOISJEBYPMCHDX-UHFFFAOYSA-N
XLogP-0.10
TPSA98.96 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.29
LogP ≤ 5-0.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-4-(diaminomethylamino)pyrimidin-2-one?
The IUPAC name of 1-benzyl-4-(diaminomethylamino)pyrimidin-2-one (CID 67218198) is 1-benzyl-4-(diaminomethylamino)pyrimidin-2-one.
What is the SMILES notation for 1-benzyl-4-(diaminomethylamino)pyrimidin-2-one?
The canonical SMILES for 1-benzyl-4-(diaminomethylamino)pyrimidin-2-one is NC(N)Nc1ccn(Cc2ccccc2)c(=O)n1.
What is the InChIKey of 1-benzyl-4-(diaminomethylamino)pyrimidin-2-one?
The InChIKey is NOISJEBYPMCHDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N5O/c13-11(14)15-10-6-7-17(12(18)16-10)8-9-4-2-1-3-5-9/h1-7,11H,8,13-14H2,(H,15,16,18).
What are the key properties of 1-benzyl-4-(diaminomethylamino)pyrimidin-2-one?
1-benzyl-4-(diaminomethylamino)pyrimidin-2-one has a molecular weight of 245.29 g/mol, XLogP of -0.10, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-4-(diaminomethylamino)pyrimidin-2-one is sourced from PubChem (CID 67218198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).