5-amino-4-[[3-(aminomethyl)phenyl]methylamino]-1H-pyrimidin-6-one

C12H15N5O — CID 136972704

IUPAC5-amino-4-[[3-(aminomethyl)phenyl]methylamino]-1H-pyrimidin-6-one
SMILESNCc1cccc(CNc2nc[nH]c(=O)c2N)c1
InChIInChI=1S/C12H15N5O/c13-5-8-2-1-3-9(4-8)6-15-11-10(14)12(18)17-7-16-11/h1-4,7H,5-6,13-14H2,(H2,15,16,17,18)
InChIKeyDZHLBARZVHQZHT-UHFFFAOYSA-N
MW245.29 g/mol
LogP0.42
Rot. Bonds4

About 5-amino-4-[[3-(aminomethyl)phenyl]methylamino]-1H-pyrimidin-6-one

5-amino-4-[[3-(aminomethyl)phenyl]methylamino]-1H-pyrimidin-6-one (PubChem CID 136972704) has the molecular formula C12H15N5O and a molecular weight of 245.29 g/mol. Its IUPAC name is 5-amino-4-[[3-(aminomethyl)phenyl]methylamino]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-amino-4-[[3-(aminomethyl)phenyl]methylamino]-1H-pyrimidin-6-one
PubChem CID136972704
Molecular FormulaC12H15N5O
Molecular Weight245.29 g/mol
Exact Mass245.13
IUPAC Name5-amino-4-[[3-(aminomethyl)phenyl]methylamino]-1H-pyrimidin-6-one
SMILESNCc1cccc(CNc2nc[nH]c(=O)c2N)c1
InChIInChI=1S/C12H15N5O/c13-5-8-2-1-3-9(4-8)6-15-11-10(14)12(18)17-7-16-11/h1-4,7H,5-6,13-14H2,(H2,15,16,17,18)
InChIKeyDZHLBARZVHQZHT-UHFFFAOYSA-N
XLogP0.42
TPSA109.82 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.29
LogP ≤ 50.42
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

5-amino-4-[[4-(aminomethyl)-2-fluorophenyl]methylamino]-1H-pyrimidin-6-one
CID 136972869
5-amino-4-[(4-methylphenyl)methylamino]-1H-pyrimidin-6-one
CID 135575672
5-amino-4-[(4-hydroxyphenyl)methylamino]-1H-pyrimidin-6-one
CID 137016701
4-[(3-aminophenyl)methylamino]-5-bromo-1H-pyrimidin-6-one
CID 136979440
5-amino-4-[(4-fluoro-3,5-dimethylphenyl)methylamino]-1H-pyrimidin-6-one
CID 136976407
5-amino-4-[(4-methoxyphenyl)methylamino]-1H-pyrimidin-6-one
CID 135568300
4-[3-(aminomethyl)anilino]-5-chloro-1H-pyrimidin-6-one
CID 136989796
5-amino-4-(3-aminopropylamino)-1H-pyrimidin-6-one
CID 136973357
5-amino-4-(1,2-oxazol-5-ylmethylamino)-1H-pyrimidin-6-one
CID 136902041
5-amino-4-[(2-propan-2-yloxy-3-pyridinyl)methylamino]-1H-pyrimidin-6-one
CID 136974722
3-[[3-(aminomethyl)phenyl]methylamino]-1-ethylpyrazin-2-one
CID 62940139
4-[(4-aminophenyl)methylamino]-5-chloro-1H-pyrimidin-6-one
CID 136979125

Frequently Asked Questions

What is the IUPAC name of 5-amino-4-[[3-(aminomethyl)phenyl]methylamino]-1H-pyrimidin-6-one?
The IUPAC name of 5-amino-4-[[3-(aminomethyl)phenyl]methylamino]-1H-pyrimidin-6-one (CID 136972704) is 5-amino-4-[[3-(aminomethyl)phenyl]methylamino]-1H-pyrimidin-6-one.
What is the SMILES notation for 5-amino-4-[[3-(aminomethyl)phenyl]methylamino]-1H-pyrimidin-6-one?
The canonical SMILES for 5-amino-4-[[3-(aminomethyl)phenyl]methylamino]-1H-pyrimidin-6-one is NCc1cccc(CNc2nc[nH]c(=O)c2N)c1.
What is the InChIKey of 5-amino-4-[[3-(aminomethyl)phenyl]methylamino]-1H-pyrimidin-6-one?
The InChIKey is DZHLBARZVHQZHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N5O/c13-5-8-2-1-3-9(4-8)6-15-11-10(14)12(18)17-7-16-11/h1-4,7H,5-6,13-14H2,(H2,15,16,17,18).
What are the key properties of 5-amino-4-[[3-(aminomethyl)phenyl]methylamino]-1H-pyrimidin-6-one?
5-amino-4-[[3-(aminomethyl)phenyl]methylamino]-1H-pyrimidin-6-one has a molecular weight of 245.29 g/mol, XLogP of 0.42, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-4-[[3-(aminomethyl)phenyl]methylamino]-1H-pyrimidin-6-one is sourced from PubChem (CID 136972704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).