1-(6-isocyanatohexyl)-3-(6-oxo-1H-pyrimidin-2-yl)urea

C12H17N5O3 — CID 102529666

IUPAC1-(6-isocyanatohexyl)-3-(6-oxo-1H-pyrimidin-2-yl)urea
SMILESO=C=NCCCCCCNC(=O)Nc1nccc(=O)[nH]1
InChIInChI=1S/C12H17N5O3/c18-9-13-6-3-1-2-4-7-15-12(20)17-11-14-8-5-10(19)16-11/h5,8H,1-4,6-7H2,(H3,14,15,16,17,19,20)
InChIKeyBYWPTISTFFUGNA-UHFFFAOYSA-N
MW279.30 g/mol
LogP0.79
Rot. Bonds8

About 1-(6-isocyanatohexyl)-3-(6-oxo-1H-pyrimidin-2-yl)urea

1-(6-isocyanatohexyl)-3-(6-oxo-1H-pyrimidin-2-yl)urea (PubChem CID 102529666) has the molecular formula C12H17N5O3 and a molecular weight of 279.30 g/mol. Its IUPAC name is 1-(6-isocyanatohexyl)-3-(6-oxo-1H-pyrimidin-2-yl)urea.

Molecular Properties

Compound Name1-(6-isocyanatohexyl)-3-(6-oxo-1H-pyrimidin-2-yl)urea
PubChem CID102529666
Molecular FormulaC12H17N5O3
Molecular Weight279.30 g/mol
Exact Mass279.13
IUPAC Name1-(6-isocyanatohexyl)-3-(6-oxo-1H-pyrimidin-2-yl)urea
SMILESO=C=NCCCCCCNC(=O)Nc1nccc(=O)[nH]1
InChIInChI=1S/C12H17N5O3/c18-9-13-6-3-1-2-4-7-15-12(20)17-11-14-8-5-10(19)16-11/h5,8H,1-4,6-7H2,(H3,14,15,16,17,19,20)
InChIKeyBYWPTISTFFUGNA-UHFFFAOYSA-N
XLogP0.79
TPSA116.31 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.30
LogP ≤ 50.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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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Related Compounds

2(6-isocyanatohexylaminocarbonylamino)-6-methyl-4[1H]pyrimidinone
CID 135584193
2-(butylamino)-1H-pyrimidin-6-one
CID 2069400
2-Butylamino-3-methylpyrimidin-4-one
CID 21602095
1-octyl-3-(6-oxo-1H-pyrimidin-2-yl)urea
CID 91118207
1-[4-(dibutylamino)-6-oxo-1H-pyrimidin-2-yl]-3-dodecylurea
CID 136704301
2-(Cyclohexylamino)-3-hydropyrimidin-4-one
CID 716785
Rivlvkkwiiobke-uhfffaoysa-
CID 10376739
2-(pentylamino)-1H-pyrimidin-6-one
CID 2069401
2-(tridecylamino)-1H-pyrimidin-6-one
CID 18353592
2-(hexylamino)-1H-pyrimidin-6-one
CID 20460234
1-methyl-3-(6-oxo-1H-pyrimidin-2-yl)urea
CID 20768390
1-(6-oxo-1H-pyrimidin-2-yl)-3-pentylurea
CID 20768403

Frequently Asked Questions

What is the IUPAC name of 1-(6-isocyanatohexyl)-3-(6-oxo-1H-pyrimidin-2-yl)urea?
The IUPAC name of 1-(6-isocyanatohexyl)-3-(6-oxo-1H-pyrimidin-2-yl)urea (CID 102529666) is 1-(6-isocyanatohexyl)-3-(6-oxo-1H-pyrimidin-2-yl)urea.
What is the SMILES notation for 1-(6-isocyanatohexyl)-3-(6-oxo-1H-pyrimidin-2-yl)urea?
The canonical SMILES for 1-(6-isocyanatohexyl)-3-(6-oxo-1H-pyrimidin-2-yl)urea is O=C=NCCCCCCNC(=O)Nc1nccc(=O)[nH]1.
What is the InChIKey of 1-(6-isocyanatohexyl)-3-(6-oxo-1H-pyrimidin-2-yl)urea?
The InChIKey is BYWPTISTFFUGNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N5O3/c18-9-13-6-3-1-2-4-7-15-12(20)17-11-14-8-5-10(19)16-11/h5,8H,1-4,6-7H2,(H3,14,15,16,17,19,20).
What are the key properties of 1-(6-isocyanatohexyl)-3-(6-oxo-1H-pyrimidin-2-yl)urea?
1-(6-isocyanatohexyl)-3-(6-oxo-1H-pyrimidin-2-yl)urea has a molecular weight of 279.30 g/mol, XLogP of 0.79, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-isocyanatohexyl)-3-(6-oxo-1H-pyrimidin-2-yl)urea is sourced from PubChem (CID 102529666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).