2-amino-3H-pyrimido[4,5-d]pyrimidin-4-one

C6H5N5O — CID 135566862

IUPAC2-amino-3H-pyrimido[4,5-d]pyrimidin-4-one
SMILESNc1nc2ncncc2c(=O)[nH]1
InChIInChI=1S/C6H5N5O/c7-6-10-4-3(5(12)11-6)1-8-2-9-4/h1-2H,(H3,7,8,9,10,11,12)
InChIKeyHHOGMIYMABYION-UHFFFAOYSA-N
MW163.14 g/mol
LogP-0.70
Rot. Bonds

About 2-amino-3H-pyrimido[4,5-d]pyrimidin-4-one

2-amino-3H-pyrimido[4,5-d]pyrimidin-4-one (PubChem CID 135566862) has the molecular formula C6H5N5O and a molecular weight of 163.14 g/mol. Its IUPAC name is 2-amino-3H-pyrimido[4,5-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-amino-3H-pyrimido[4,5-d]pyrimidin-4-one
PubChem CID135566862
Molecular FormulaC6H5N5O
Molecular Weight163.14 g/mol
Exact Mass163.05
IUPAC Name2-amino-3H-pyrimido[4,5-d]pyrimidin-4-one
SMILESNc1nc2ncncc2c(=O)[nH]1
InChIInChI=1S/C6H5N5O/c7-6-10-4-3(5(12)11-6)1-8-2-9-4/h1-2H,(H3,7,8,9,10,11,12)
InChIKeyHHOGMIYMABYION-UHFFFAOYSA-N
XLogP-0.70
TPSA97.55 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500163.14
LogP ≤ 5-0.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-Amino-5-pyrimidinecarboxamide
CID 818212
2-Aminopyrimidine-5-carbaldehyde
CID 769097
Pyrimidine-5-carboxamide
CID 351819
4-Amino-2-methylpyrimidine-5-carbaldehyde
CID 12904726
4-Amino-2-(cyclopentylamino)pyrimidine-5-carboxamide
CID 70694174
2-amino-N-hydroxypyrimidine-5-carboxamide
CID 87814574
2-(Trifluoromethyl)pyrimidine-5-carboxamide
CID 68423044
4-Aminopyrimidine-5-carbaldehyde
CID 11228787
4-Amino-2-propan-2-yloxypyrimidine-5-carboxamide
CID 70683674
4-Amino-2-(2-fluoroethoxy)pyrimidine-5-carboxamide
CID 70685822
Pyrimidine, 5-carbamoyl-2-methylamino-
CID 69179728
2,4-Diaminopyrimidine-5-carbaldehyde
CID 309176

Frequently Asked Questions

What is the IUPAC name of 2-amino-3H-pyrimido[4,5-d]pyrimidin-4-one?
The IUPAC name of 2-amino-3H-pyrimido[4,5-d]pyrimidin-4-one (CID 135566862) is 2-amino-3H-pyrimido[4,5-d]pyrimidin-4-one.
What is the SMILES notation for 2-amino-3H-pyrimido[4,5-d]pyrimidin-4-one?
The canonical SMILES for 2-amino-3H-pyrimido[4,5-d]pyrimidin-4-one is Nc1nc2ncncc2c(=O)[nH]1.
What is the InChIKey of 2-amino-3H-pyrimido[4,5-d]pyrimidin-4-one?
The InChIKey is HHOGMIYMABYION-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5N5O/c7-6-10-4-3(5(12)11-6)1-8-2-9-4/h1-2H,(H3,7,8,9,10,11,12).
What are the key properties of 2-amino-3H-pyrimido[4,5-d]pyrimidin-4-one?
2-amino-3H-pyrimido[4,5-d]pyrimidin-4-one has a molecular weight of 163.14 g/mol, XLogP of -0.70, 0 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3H-pyrimido[4,5-d]pyrimidin-4-one is sourced from PubChem (CID 135566862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).