1-(3-hexyl-2-oxopyrimidin-4-yl)-3-(6-isocyanatohexyl)urea

C18H29N5O3 — CID 87763646

IUPAC1-(3-hexyl-2-oxopyrimidin-4-yl)-3-(6-isocyanatohexyl)urea
SMILESCCCCCCn1c(NC(=O)NCCCCCCN=C=O)ccnc1=O
InChIInChI=1S/C18H29N5O3/c1-2-3-4-9-14-23-16(10-13-21-18(23)26)22-17(25)20-12-8-6-5-7-11-19-15-24/h10,13H,2-9,11-12,14H2,1H3,(H2,20,22,25)
InChIKeyUUDSKFUNXZWPPQ-UHFFFAOYSA-N
MW363.46 g/mol
LogP2.84
Rot. Bonds13

About 1-(3-hexyl-2-oxopyrimidin-4-yl)-3-(6-isocyanatohexyl)urea

1-(3-hexyl-2-oxopyrimidin-4-yl)-3-(6-isocyanatohexyl)urea (PubChem CID 87763646) has the molecular formula C18H29N5O3 and a molecular weight of 363.46 g/mol. Its IUPAC name is 1-(3-hexyl-2-oxopyrimidin-4-yl)-3-(6-isocyanatohexyl)urea.

Molecular Properties

Compound Name1-(3-hexyl-2-oxopyrimidin-4-yl)-3-(6-isocyanatohexyl)urea
PubChem CID87763646
Molecular FormulaC18H29N5O3
Molecular Weight363.46 g/mol
Exact Mass363.23
IUPAC Name1-(3-hexyl-2-oxopyrimidin-4-yl)-3-(6-isocyanatohexyl)urea
SMILESCCCCCCn1c(NC(=O)NCCCCCCN=C=O)ccnc1=O
InChIInChI=1S/C18H29N5O3/c1-2-3-4-9-14-23-16(10-13-21-18(23)26)22-17(25)20-12-8-6-5-7-11-19-15-24/h10,13H,2-9,11-12,14H2,1H3,(H2,20,22,25)
InChIKeyUUDSKFUNXZWPPQ-UHFFFAOYSA-N
XLogP2.84
TPSA105.45 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.46
LogP ≤ 52.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-(3-hexyl-2-oxopyrimidin-4-yl)-3-(6-isocyanatohexyl)urea?
The IUPAC name of 1-(3-hexyl-2-oxopyrimidin-4-yl)-3-(6-isocyanatohexyl)urea (CID 87763646) is 1-(3-hexyl-2-oxopyrimidin-4-yl)-3-(6-isocyanatohexyl)urea.
What is the SMILES notation for 1-(3-hexyl-2-oxopyrimidin-4-yl)-3-(6-isocyanatohexyl)urea?
The canonical SMILES for 1-(3-hexyl-2-oxopyrimidin-4-yl)-3-(6-isocyanatohexyl)urea is CCCCCCn1c(NC(=O)NCCCCCCN=C=O)ccnc1=O.
What is the InChIKey of 1-(3-hexyl-2-oxopyrimidin-4-yl)-3-(6-isocyanatohexyl)urea?
The InChIKey is UUDSKFUNXZWPPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29N5O3/c1-2-3-4-9-14-23-16(10-13-21-18(23)26)22-17(25)20-12-8-6-5-7-11-19-15-24/h10,13H,2-9,11-12,14H2,1H3,(H2,20,22,25).
What are the key properties of 1-(3-hexyl-2-oxopyrimidin-4-yl)-3-(6-isocyanatohexyl)urea?
1-(3-hexyl-2-oxopyrimidin-4-yl)-3-(6-isocyanatohexyl)urea has a molecular weight of 363.46 g/mol, XLogP of 2.84, 13 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-hexyl-2-oxopyrimidin-4-yl)-3-(6-isocyanatohexyl)urea is sourced from PubChem (CID 87763646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).