1-(6-isocyanato-2,4,4-trimethylhexyl)-3-(4-methyl-6-oxo-1H-pyrimidin-2-yl)urea

C16H25N5O3 — CID 135733645

IUPAC1-(6-isocyanato-2,4,4-trimethylhexyl)-3-(4-methyl-6-oxo-1H-pyrimidin-2-yl)urea
SMILESCc1cc(=O)[nH]c(NC(=O)NCC(C)CC(C)(C)CCN=C=O)n1
InChIInChI=1S/C16H25N5O3/c1-11(8-16(3,4)5-6-17-10-22)9-18-15(24)21-14-19-12(2)7-13(23)20-14/h7,11H,5-6,8-9H2,1-4H3,(H3,18,19,20,21,23,24)
InChIKeyWOQVNGIOWMVFLO-UHFFFAOYSA-N
MW335.41 g/mol
LogP1.98
Rot. Bonds8

About 1-(6-isocyanato-2,4,4-trimethylhexyl)-3-(4-methyl-6-oxo-1H-pyrimidin-2-yl)urea

1-(6-isocyanato-2,4,4-trimethylhexyl)-3-(4-methyl-6-oxo-1H-pyrimidin-2-yl)urea (PubChem CID 135733645) has the molecular formula C16H25N5O3 and a molecular weight of 335.41 g/mol. Its IUPAC name is 1-(6-isocyanato-2,4,4-trimethylhexyl)-3-(4-methyl-6-oxo-1H-pyrimidin-2-yl)urea.

Molecular Properties

Compound Name1-(6-isocyanato-2,4,4-trimethylhexyl)-3-(4-methyl-6-oxo-1H-pyrimidin-2-yl)urea
PubChem CID135733645
Molecular FormulaC16H25N5O3
Molecular Weight335.41 g/mol
Exact Mass335.20
IUPAC Name1-(6-isocyanato-2,4,4-trimethylhexyl)-3-(4-methyl-6-oxo-1H-pyrimidin-2-yl)urea
SMILESCc1cc(=O)[nH]c(NC(=O)NCC(C)CC(C)(C)CCN=C=O)n1
InChIInChI=1S/C16H25N5O3/c1-11(8-16(3,4)5-6-17-10-22)9-18-15(24)21-14-19-12(2)7-13(23)20-14/h7,11H,5-6,8-9H2,1-4H3,(H3,18,19,20,21,23,24)
InChIKeyWOQVNGIOWMVFLO-UHFFFAOYSA-N
XLogP1.98
TPSA116.31 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.41
LogP ≤ 51.98
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-(6-isocyanato-2,4,4-trimethylhexyl)-3-(4-methyl-6-oxo-1H-pyrimidin-2-yl)urea?
The IUPAC name of 1-(6-isocyanato-2,4,4-trimethylhexyl)-3-(4-methyl-6-oxo-1H-pyrimidin-2-yl)urea (CID 135733645) is 1-(6-isocyanato-2,4,4-trimethylhexyl)-3-(4-methyl-6-oxo-1H-pyrimidin-2-yl)urea.
What is the SMILES notation for 1-(6-isocyanato-2,4,4-trimethylhexyl)-3-(4-methyl-6-oxo-1H-pyrimidin-2-yl)urea?
The canonical SMILES for 1-(6-isocyanato-2,4,4-trimethylhexyl)-3-(4-methyl-6-oxo-1H-pyrimidin-2-yl)urea is Cc1cc(=O)[nH]c(NC(=O)NCC(C)CC(C)(C)CCN=C=O)n1.
What is the InChIKey of 1-(6-isocyanato-2,4,4-trimethylhexyl)-3-(4-methyl-6-oxo-1H-pyrimidin-2-yl)urea?
The InChIKey is WOQVNGIOWMVFLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N5O3/c1-11(8-16(3,4)5-6-17-10-22)9-18-15(24)21-14-19-12(2)7-13(23)20-14/h7,11H,5-6,8-9H2,1-4H3,(H3,18,19,20,21,23,24).
What are the key properties of 1-(6-isocyanato-2,4,4-trimethylhexyl)-3-(4-methyl-6-oxo-1H-pyrimidin-2-yl)urea?
1-(6-isocyanato-2,4,4-trimethylhexyl)-3-(4-methyl-6-oxo-1H-pyrimidin-2-yl)urea has a molecular weight of 335.41 g/mol, XLogP of 1.98, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-isocyanato-2,4,4-trimethylhexyl)-3-(4-methyl-6-oxo-1H-pyrimidin-2-yl)urea is sourced from PubChem (CID 135733645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).