2,4-diamino-5-bromo-1H-pyrimidin-6-one

C4H5BrN4O — CID 135408764

IUPAC2,4-diamino-5-bromo-1H-pyrimidin-6-one
SMILESNc1nc(N)c(Br)c(=O)[nH]1
InChIInChI=1S/C4H5BrN4O/c5-1-2(6)8-4(7)9-3(1)10/h(H5,6,7,8,9,10)
InChIKeyNLKHCTSHGBTJTH-UHFFFAOYSA-N
MW205.01 g/mol
LogP-0.30
Rot. Bonds

About 2,4-diamino-5-bromo-1H-pyrimidin-6-one

2,4-diamino-5-bromo-1H-pyrimidin-6-one (PubChem CID 135408764) has the molecular formula C4H5BrN4O and a molecular weight of 205.01 g/mol. Its IUPAC name is 2,4-diamino-5-bromo-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2,4-diamino-5-bromo-1H-pyrimidin-6-one
PubChem CID135408764
Molecular FormulaC4H5BrN4O
Molecular Weight205.01 g/mol
Exact Mass203.96
IUPAC Name2,4-diamino-5-bromo-1H-pyrimidin-6-one
SMILESNc1nc(N)c(Br)c(=O)[nH]1
InChIInChI=1S/C4H5BrN4O/c5-1-2(6)8-4(7)9-3(1)10/h(H5,6,7,8,9,10)
InChIKeyNLKHCTSHGBTJTH-UHFFFAOYSA-N
XLogP-0.30
TPSA97.79 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.01
LogP ≤ 5-0.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2,4-diamino-5-bromo-1H-pyrimidin-6-one?
The IUPAC name of 2,4-diamino-5-bromo-1H-pyrimidin-6-one (CID 135408764) is 2,4-diamino-5-bromo-1H-pyrimidin-6-one.
What is the SMILES notation for 2,4-diamino-5-bromo-1H-pyrimidin-6-one?
The canonical SMILES for 2,4-diamino-5-bromo-1H-pyrimidin-6-one is Nc1nc(N)c(Br)c(=O)[nH]1.
What is the InChIKey of 2,4-diamino-5-bromo-1H-pyrimidin-6-one?
The InChIKey is NLKHCTSHGBTJTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H5BrN4O/c5-1-2(6)8-4(7)9-3(1)10/h(H5,6,7,8,9,10).
What are the key properties of 2,4-diamino-5-bromo-1H-pyrimidin-6-one?
2,4-diamino-5-bromo-1H-pyrimidin-6-one has a molecular weight of 205.01 g/mol, XLogP of -0.30, 0 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-diamino-5-bromo-1H-pyrimidin-6-one is sourced from PubChem (CID 135408764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).