1-[(2S)-4-hydroxy-2-methylbutyl]-3-(5-methoxypyrimidin-2-yl)urea

C11H18N4O3 — CID 124855920

IUPAC1-[(2S)-4-hydroxy-2-methylbutyl]-3-(5-methoxypyrimidin-2-yl)urea
SMILESCOc1cnc(NC(=O)NC[C@@H](C)CCO)nc1
InChIInChI=1S/C11H18N4O3/c1-8(3-4-16)5-14-11(17)15-10-12-6-9(18-2)7-13-10/h6-8,16H,3-5H2,1-2H3,(H2,12,13,14,15,17)/t8-/m0/s1
InChIKeyZRHHXTLFUFHVIQ-QMMMGPOBSA-N
MW254.29 g/mol
LogP0.63
Rot. Bonds6

About 1-[(2S)-4-hydroxy-2-methylbutyl]-3-(5-methoxypyrimidin-2-yl)urea

1-[(2S)-4-hydroxy-2-methylbutyl]-3-(5-methoxypyrimidin-2-yl)urea (PubChem CID 124855920) has the molecular formula C11H18N4O3 and a molecular weight of 254.29 g/mol. Its IUPAC name is 1-[(2S)-4-hydroxy-2-methylbutyl]-3-(5-methoxypyrimidin-2-yl)urea.

Molecular Properties

Compound Name1-[(2S)-4-hydroxy-2-methylbutyl]-3-(5-methoxypyrimidin-2-yl)urea
PubChem CID124855920
Molecular FormulaC11H18N4O3
Molecular Weight254.29 g/mol
Exact Mass254.14
IUPAC Name1-[(2S)-4-hydroxy-2-methylbutyl]-3-(5-methoxypyrimidin-2-yl)urea
SMILESCOc1cnc(NC(=O)NC[C@@H](C)CCO)nc1
InChIInChI=1S/C11H18N4O3/c1-8(3-4-16)5-14-11(17)15-10-12-6-9(18-2)7-13-10/h6-8,16H,3-5H2,1-2H3,(H2,12,13,14,15,17)/t8-/m0/s1
InChIKeyZRHHXTLFUFHVIQ-QMMMGPOBSA-N
XLogP0.63
TPSA96.37 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.29
LogP ≤ 50.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-4-hydroxy-2-methylbutyl]-3-(5-methoxypyrimidin-2-yl)urea?
The IUPAC name of 1-[(2S)-4-hydroxy-2-methylbutyl]-3-(5-methoxypyrimidin-2-yl)urea (CID 124855920) is 1-[(2S)-4-hydroxy-2-methylbutyl]-3-(5-methoxypyrimidin-2-yl)urea.
What is the SMILES notation for 1-[(2S)-4-hydroxy-2-methylbutyl]-3-(5-methoxypyrimidin-2-yl)urea?
The canonical SMILES for 1-[(2S)-4-hydroxy-2-methylbutyl]-3-(5-methoxypyrimidin-2-yl)urea is COc1cnc(NC(=O)NC[C@@H](C)CCO)nc1.
What is the InChIKey of 1-[(2S)-4-hydroxy-2-methylbutyl]-3-(5-methoxypyrimidin-2-yl)urea?
The InChIKey is ZRHHXTLFUFHVIQ-QMMMGPOBSA-N. The full InChI is InChI=1S/C11H18N4O3/c1-8(3-4-16)5-14-11(17)15-10-12-6-9(18-2)7-13-10/h6-8,16H,3-5H2,1-2H3,(H2,12,13,14,15,17)/t8-/m0/s1.
What are the key properties of 1-[(2S)-4-hydroxy-2-methylbutyl]-3-(5-methoxypyrimidin-2-yl)urea?
1-[(2S)-4-hydroxy-2-methylbutyl]-3-(5-methoxypyrimidin-2-yl)urea has a molecular weight of 254.29 g/mol, XLogP of 0.63, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-4-hydroxy-2-methylbutyl]-3-(5-methoxypyrimidin-2-yl)urea is sourced from PubChem (CID 124855920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).