1,3-diamino-1-(6-chloropyrimidin-4-yl)urea

C5H7ClN6O — CID 174869580

IUPAC1,3-diamino-1-(6-chloropyrimidin-4-yl)urea
SMILESNNC(=O)N(N)c1cc(Cl)ncn1
InChIInChI=1S/C5H7ClN6O/c6-3-1-4(10-2-9-3)12(8)5(13)11-7/h1-2H,7-8H2,(H,11,13)
InChIKeyCXZAPICEAWSXHV-UHFFFAOYSA-N
MW202.61 g/mol
LogP-0.61
Rot. Bonds1

About 1,3-diamino-1-(6-chloropyrimidin-4-yl)urea

1,3-diamino-1-(6-chloropyrimidin-4-yl)urea (PubChem CID 174869580) has the molecular formula C5H7ClN6O and a molecular weight of 202.61 g/mol. Its IUPAC name is 1,3-diamino-1-(6-chloropyrimidin-4-yl)urea.

Molecular Properties

Compound Name1,3-diamino-1-(6-chloropyrimidin-4-yl)urea
PubChem CID174869580
Molecular FormulaC5H7ClN6O
Molecular Weight202.61 g/mol
Exact Mass202.04
IUPAC Name1,3-diamino-1-(6-chloropyrimidin-4-yl)urea
SMILESNNC(=O)N(N)c1cc(Cl)ncn1
InChIInChI=1S/C5H7ClN6O/c6-3-1-4(10-2-9-3)12(8)5(13)11-7/h1-2H,7-8H2,(H,11,13)
InChIKeyCXZAPICEAWSXHV-UHFFFAOYSA-N
XLogP-0.61
TPSA110.16 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.61
LogP ≤ 5-0.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,3-diamino-1-(6-chloropyrimidin-4-yl)urea?
The IUPAC name of 1,3-diamino-1-(6-chloropyrimidin-4-yl)urea (CID 174869580) is 1,3-diamino-1-(6-chloropyrimidin-4-yl)urea.
What is the SMILES notation for 1,3-diamino-1-(6-chloropyrimidin-4-yl)urea?
The canonical SMILES for 1,3-diamino-1-(6-chloropyrimidin-4-yl)urea is NNC(=O)N(N)c1cc(Cl)ncn1.
What is the InChIKey of 1,3-diamino-1-(6-chloropyrimidin-4-yl)urea?
The InChIKey is CXZAPICEAWSXHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H7ClN6O/c6-3-1-4(10-2-9-3)12(8)5(13)11-7/h1-2H,7-8H2,(H,11,13).
What are the key properties of 1,3-diamino-1-(6-chloropyrimidin-4-yl)urea?
1,3-diamino-1-(6-chloropyrimidin-4-yl)urea has a molecular weight of 202.61 g/mol, XLogP of -0.61, 1 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-diamino-1-(6-chloropyrimidin-4-yl)urea is sourced from PubChem (CID 174869580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).