1-(1-isocyanatopropan-2-yl)-3-(4-methyl-6-oxo-1H-pyrimidin-2-yl)urea

C10H13N5O3 — CID 136630975

IUPAC1-(1-isocyanatopropan-2-yl)-3-(4-methyl-6-oxo-1H-pyrimidin-2-yl)urea
SMILESCc1cc(=O)[nH]c(NC(=O)NC(C)CN=C=O)n1
InChIInChI=1S/C10H13N5O3/c1-6-3-8(17)14-9(12-6)15-10(18)13-7(2)4-11-5-16/h3,7H,4H2,1-2H3,(H3,12,13,14,15,17,18)
InChIKeyGJTDCJZVVABDRV-UHFFFAOYSA-N
MW251.25 g/mol
LogP-0.08
Rot. Bonds4

About 1-(1-isocyanatopropan-2-yl)-3-(4-methyl-6-oxo-1H-pyrimidin-2-yl)urea

1-(1-isocyanatopropan-2-yl)-3-(4-methyl-6-oxo-1H-pyrimidin-2-yl)urea (PubChem CID 136630975) has the molecular formula C10H13N5O3 and a molecular weight of 251.25 g/mol. Its IUPAC name is 1-(1-isocyanatopropan-2-yl)-3-(4-methyl-6-oxo-1H-pyrimidin-2-yl)urea.

Molecular Properties

Compound Name1-(1-isocyanatopropan-2-yl)-3-(4-methyl-6-oxo-1H-pyrimidin-2-yl)urea
PubChem CID136630975
Molecular FormulaC10H13N5O3
Molecular Weight251.25 g/mol
Exact Mass251.10
IUPAC Name1-(1-isocyanatopropan-2-yl)-3-(4-methyl-6-oxo-1H-pyrimidin-2-yl)urea
SMILESCc1cc(=O)[nH]c(NC(=O)NC(C)CN=C=O)n1
InChIInChI=1S/C10H13N5O3/c1-6-3-8(17)14-9(12-6)15-10(18)13-7(2)4-11-5-16/h3,7H,4H2,1-2H3,(H3,12,13,14,15,17,18)
InChIKeyGJTDCJZVVABDRV-UHFFFAOYSA-N
XLogP-0.08
TPSA116.31 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.25
LogP ≤ 5-0.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(1-isocyanatopropan-2-yl)-3-(4-methyl-6-oxo-1H-pyrimidin-2-yl)urea?
The IUPAC name of 1-(1-isocyanatopropan-2-yl)-3-(4-methyl-6-oxo-1H-pyrimidin-2-yl)urea (CID 136630975) is 1-(1-isocyanatopropan-2-yl)-3-(4-methyl-6-oxo-1H-pyrimidin-2-yl)urea.
What is the SMILES notation for 1-(1-isocyanatopropan-2-yl)-3-(4-methyl-6-oxo-1H-pyrimidin-2-yl)urea?
The canonical SMILES for 1-(1-isocyanatopropan-2-yl)-3-(4-methyl-6-oxo-1H-pyrimidin-2-yl)urea is Cc1cc(=O)[nH]c(NC(=O)NC(C)CN=C=O)n1.
What is the InChIKey of 1-(1-isocyanatopropan-2-yl)-3-(4-methyl-6-oxo-1H-pyrimidin-2-yl)urea?
The InChIKey is GJTDCJZVVABDRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13N5O3/c1-6-3-8(17)14-9(12-6)15-10(18)13-7(2)4-11-5-16/h3,7H,4H2,1-2H3,(H3,12,13,14,15,17,18).
What are the key properties of 1-(1-isocyanatopropan-2-yl)-3-(4-methyl-6-oxo-1H-pyrimidin-2-yl)urea?
1-(1-isocyanatopropan-2-yl)-3-(4-methyl-6-oxo-1H-pyrimidin-2-yl)urea has a molecular weight of 251.25 g/mol, XLogP of -0.08, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-isocyanatopropan-2-yl)-3-(4-methyl-6-oxo-1H-pyrimidin-2-yl)urea is sourced from PubChem (CID 136630975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).