1-(4-heptan-3-yl-6-oxo-1H-pyrimidin-2-yl)-3-methylurea

C13H22N4O2 — CID 137294122

IUPAC1-(4-heptan-3-yl-6-oxo-1H-pyrimidin-2-yl)-3-methylurea
SMILESCCCCC(CC)c1cc(=O)[nH]c(NC(=O)NC)n1
InChIInChI=1S/C13H22N4O2/c1-4-6-7-9(5-2)10-8-11(18)16-12(15-10)17-13(19)14-3/h8-9H,4-7H2,1-3H3,(H3,14,15,16,17,18,19)
InChIKeyZIKVECFFKCYDGG-UHFFFAOYSA-N
MW266.34 g/mol
LogP2.20
Rot. Bonds6

About 1-(4-heptan-3-yl-6-oxo-1H-pyrimidin-2-yl)-3-methylurea

1-(4-heptan-3-yl-6-oxo-1H-pyrimidin-2-yl)-3-methylurea (PubChem CID 137294122) has the molecular formula C13H22N4O2 and a molecular weight of 266.34 g/mol. Its IUPAC name is 1-(4-heptan-3-yl-6-oxo-1H-pyrimidin-2-yl)-3-methylurea.

Molecular Properties

Compound Name1-(4-heptan-3-yl-6-oxo-1H-pyrimidin-2-yl)-3-methylurea
PubChem CID137294122
Molecular FormulaC13H22N4O2
Molecular Weight266.34 g/mol
Exact Mass266.17
IUPAC Name1-(4-heptan-3-yl-6-oxo-1H-pyrimidin-2-yl)-3-methylurea
SMILESCCCCC(CC)c1cc(=O)[nH]c(NC(=O)NC)n1
InChIInChI=1S/C13H22N4O2/c1-4-6-7-9(5-2)10-8-11(18)16-12(15-10)17-13(19)14-3/h8-9H,4-7H2,1-3H3,(H3,14,15,16,17,18,19)
InChIKeyZIKVECFFKCYDGG-UHFFFAOYSA-N
XLogP2.20
TPSA86.88 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.34
LogP ≤ 52.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

1-(2-(4-cyclopentyl-6-oxopyrimidin-1(6H)-yl)ethyl)-3-isopropylurea
CID 71795184
2-Amino-6-cyclohexylpyrimidin-4-OL
CID 135493692
1-butyl-3-(6-oxo-4-pentyl-1H-pyrimidin-2-yl)urea
CID 135698173
2-(dimethylamino)-4-hexyl-1H-pyrimidin-6-one
CID 135698515
1-(4-heptan-3-yl-6-oxo-1H-pyrimidin-2-yl)-3-propylurea
CID 135730282
1-(6-isocyanato-2,4,4-trimethylhexyl)-3-(4-methyl-6-oxo-1H-pyrimidin-2-yl)urea
CID 135733645
2-amino-4-heptan-3-yl-1H-pyrimidin-6-one
CID 135752510
1-(6-isocyanatohexyl)-3-(6-oxo-4-propan-2-yl-1H-pyrimidin-2-yl)urea
CID 135911744
1,1'-(9,10-Didecyloctadecane-1,18-diyl)bis(3-(6-nonyl-4-oxo-1,4-dihydropyrimidin-2-yl)urea)
CID 135999798
1-[9-decyl-10-[8-[(6-methylidene-4-nonyl-1H-pyrimidin-2-yl)carbamoylamino]octyl]icosyl]-3-(4-nonyl-6-oxo-1H-pyrimidin-2-yl)urea
CID 135999801
1-[9-decyl-10-[8-[(6-methylidene-4-pentadecyl-1H-pyrimidin-2-yl)carbamoylamino]octyl]icosyl]-3-(6-oxo-4-pentadecyl-1H-pyrimidin-2-yl)urea
CID 135999802
1,1'-(9,10-Didecyloctadecane-1,18-diyl)bis(3-(4-oxo-6-pentadecyl-1,4-dihydropyrimidin-2-yl)urea)
CID 135999803

Frequently Asked Questions

What is the IUPAC name of 1-(4-heptan-3-yl-6-oxo-1H-pyrimidin-2-yl)-3-methylurea?
The IUPAC name of 1-(4-heptan-3-yl-6-oxo-1H-pyrimidin-2-yl)-3-methylurea (CID 137294122) is 1-(4-heptan-3-yl-6-oxo-1H-pyrimidin-2-yl)-3-methylurea.
What is the SMILES notation for 1-(4-heptan-3-yl-6-oxo-1H-pyrimidin-2-yl)-3-methylurea?
The canonical SMILES for 1-(4-heptan-3-yl-6-oxo-1H-pyrimidin-2-yl)-3-methylurea is CCCCC(CC)c1cc(=O)[nH]c(NC(=O)NC)n1.
What is the InChIKey of 1-(4-heptan-3-yl-6-oxo-1H-pyrimidin-2-yl)-3-methylurea?
The InChIKey is ZIKVECFFKCYDGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N4O2/c1-4-6-7-9(5-2)10-8-11(18)16-12(15-10)17-13(19)14-3/h8-9H,4-7H2,1-3H3,(H3,14,15,16,17,18,19).
What are the key properties of 1-(4-heptan-3-yl-6-oxo-1H-pyrimidin-2-yl)-3-methylurea?
1-(4-heptan-3-yl-6-oxo-1H-pyrimidin-2-yl)-3-methylurea has a molecular weight of 266.34 g/mol, XLogP of 2.20, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-heptan-3-yl-6-oxo-1H-pyrimidin-2-yl)-3-methylurea is sourced from PubChem (CID 137294122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).