2,4-diamino-5-(benzylamino)-1H-pyrimidin-6-one

C11H13N5O — CID 135618519

IUPAC2,4-diamino-5-(benzylamino)-1H-pyrimidin-6-one
SMILESNc1nc(N)c(NCc2ccccc2)c(=O)[nH]1
InChIInChI=1S/C11H13N5O/c12-9-8(10(17)16-11(13)15-9)14-6-7-4-2-1-3-5-7/h1-5,14H,6H2,(H5,12,13,15,16,17)
InChIKeyCACPSDMCHOGVPW-UHFFFAOYSA-N
MW231.26 g/mol
LogP0.55
Rot. Bonds3

About 2,4-diamino-5-(benzylamino)-1H-pyrimidin-6-one

2,4-diamino-5-(benzylamino)-1H-pyrimidin-6-one (PubChem CID 135618519) has the molecular formula C11H13N5O and a molecular weight of 231.26 g/mol. Its IUPAC name is 2,4-diamino-5-(benzylamino)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2,4-diamino-5-(benzylamino)-1H-pyrimidin-6-one
PubChem CID135618519
Molecular FormulaC11H13N5O
Molecular Weight231.26 g/mol
Exact Mass231.11
IUPAC Name2,4-diamino-5-(benzylamino)-1H-pyrimidin-6-one
SMILESNc1nc(N)c(NCc2ccccc2)c(=O)[nH]1
InChIInChI=1S/C11H13N5O/c12-9-8(10(17)16-11(13)15-9)14-6-7-4-2-1-3-5-7/h1-5,14H,6H2,(H5,12,13,15,16,17)
InChIKeyCACPSDMCHOGVPW-UHFFFAOYSA-N
XLogP0.55
TPSA109.82 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.26
LogP ≤ 50.55
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2,4-diamino-5-(benzylamino)-1H-pyrimidin-6-one?
The IUPAC name of 2,4-diamino-5-(benzylamino)-1H-pyrimidin-6-one (CID 135618519) is 2,4-diamino-5-(benzylamino)-1H-pyrimidin-6-one.
What is the SMILES notation for 2,4-diamino-5-(benzylamino)-1H-pyrimidin-6-one?
The canonical SMILES for 2,4-diamino-5-(benzylamino)-1H-pyrimidin-6-one is Nc1nc(N)c(NCc2ccccc2)c(=O)[nH]1.
What is the InChIKey of 2,4-diamino-5-(benzylamino)-1H-pyrimidin-6-one?
The InChIKey is CACPSDMCHOGVPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N5O/c12-9-8(10(17)16-11(13)15-9)14-6-7-4-2-1-3-5-7/h1-5,14H,6H2,(H5,12,13,15,16,17).
What are the key properties of 2,4-diamino-5-(benzylamino)-1H-pyrimidin-6-one?
2,4-diamino-5-(benzylamino)-1H-pyrimidin-6-one has a molecular weight of 231.26 g/mol, XLogP of 0.55, 3 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-diamino-5-(benzylamino)-1H-pyrimidin-6-one is sourced from PubChem (CID 135618519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).