1-amino-1-[2-[amino(carbamoyl)amino]-5-chloro-6-(propylamino)pyrimidin-4-yl]urea

C9H16ClN9O2 — CID 174833265

IUPAC1-amino-1-[2-[amino(carbamoyl)amino]-5-chloro-6-(propylamino)pyrimidin-4-yl]urea
SMILESCCCNc1nc(N(N)C(N)=O)nc(N(N)C(N)=O)c1Cl
InChIInChI=1S/C9H16ClN9O2/c1-2-3-15-5-4(10)6(18(13)7(11)20)17-9(16-5)19(14)8(12)21/h2-3,13-14H2,1H3,(H2,11,20)(H2,12,21)(H,15,16,17)
InChIKeyPDBLVIVNHGTMTJ-UHFFFAOYSA-N
MW317.74 g/mol
LogP-0.53
Rot. Bonds5

About 1-amino-1-[2-[amino(carbamoyl)amino]-5-chloro-6-(propylamino)pyrimidin-4-yl]urea

1-amino-1-[2-[amino(carbamoyl)amino]-5-chloro-6-(propylamino)pyrimidin-4-yl]urea (PubChem CID 174833265) has the molecular formula C9H16ClN9O2 and a molecular weight of 317.74 g/mol. Its IUPAC name is 1-amino-1-[2-[amino(carbamoyl)amino]-5-chloro-6-(propylamino)pyrimidin-4-yl]urea.

Molecular Properties

Compound Name1-amino-1-[2-[amino(carbamoyl)amino]-5-chloro-6-(propylamino)pyrimidin-4-yl]urea
PubChem CID174833265
Molecular FormulaC9H16ClN9O2
Molecular Weight317.74 g/mol
Exact Mass317.11
IUPAC Name1-amino-1-[2-[amino(carbamoyl)amino]-5-chloro-6-(propylamino)pyrimidin-4-yl]urea
SMILESCCCNc1nc(N(N)C(N)=O)nc(N(N)C(N)=O)c1Cl
InChIInChI=1S/C9H16ClN9O2/c1-2-3-15-5-4(10)6(18(13)7(11)20)17-9(16-5)19(14)8(12)21/h2-3,13-14H2,1H3,(H2,11,20)(H2,12,21)(H,15,16,17)
InChIKeyPDBLVIVNHGTMTJ-UHFFFAOYSA-N
XLogP-0.53
TPSA182.51 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.74
LogP ≤ 5-0.53
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

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-amino-1-[2-[amino(carbamoyl)amino]-5-chloro-6-(propylamino)pyrimidin-4-yl]urea?
The IUPAC name of 1-amino-1-[2-[amino(carbamoyl)amino]-5-chloro-6-(propylamino)pyrimidin-4-yl]urea (CID 174833265) is 1-amino-1-[2-[amino(carbamoyl)amino]-5-chloro-6-(propylamino)pyrimidin-4-yl]urea.
What is the SMILES notation for 1-amino-1-[2-[amino(carbamoyl)amino]-5-chloro-6-(propylamino)pyrimidin-4-yl]urea?
The canonical SMILES for 1-amino-1-[2-[amino(carbamoyl)amino]-5-chloro-6-(propylamino)pyrimidin-4-yl]urea is CCCNc1nc(N(N)C(N)=O)nc(N(N)C(N)=O)c1Cl.
What is the InChIKey of 1-amino-1-[2-[amino(carbamoyl)amino]-5-chloro-6-(propylamino)pyrimidin-4-yl]urea?
The InChIKey is PDBLVIVNHGTMTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16ClN9O2/c1-2-3-15-5-4(10)6(18(13)7(11)20)17-9(16-5)19(14)8(12)21/h2-3,13-14H2,1H3,(H2,11,20)(H2,12,21)(H,15,16,17).
What are the key properties of 1-amino-1-[2-[amino(carbamoyl)amino]-5-chloro-6-(propylamino)pyrimidin-4-yl]urea?
1-amino-1-[2-[amino(carbamoyl)amino]-5-chloro-6-(propylamino)pyrimidin-4-yl]urea has a molecular weight of 317.74 g/mol, XLogP of -0.53, 5 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-1-[2-[amino(carbamoyl)amino]-5-chloro-6-(propylamino)pyrimidin-4-yl]urea is sourced from PubChem (CID 174833265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).