1-(4-ethyl-2-methoxy-5-methylphenyl)-3-[(1S)-1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]urea

C19H23N7O2 — CID 171409481

IUPAC1-(4-ethyl-2-methoxy-5-methylphenyl)-3-[(1S)-1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]urea
SMILESCCc1cc(OC)c(NC(=O)N[C@@H](C)c2ncnn2-c2ncccn2)cc1C
InChIInChI=1S/C19H23N7O2/c1-5-14-10-16(28-4)15(9-12(14)2)25-19(27)24-13(3)17-22-11-23-26(17)18-20-7-6-8-21-18/h6-11,13H,5H2,1-4H3,(H2,24,25,27)/t13-/m0/s1
InChIKeyRKRFEANMLAEPBQ-ZDUSSCGKSA-N
MW381.44 g/mol
LogP2.82
Rot. Bonds6

About 1-(4-ethyl-2-methoxy-5-methylphenyl)-3-[(1S)-1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]urea

1-(4-ethyl-2-methoxy-5-methylphenyl)-3-[(1S)-1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]urea (PubChem CID 171409481) has the molecular formula C19H23N7O2 and a molecular weight of 381.44 g/mol. Its IUPAC name is 1-(4-ethyl-2-methoxy-5-methylphenyl)-3-[(1S)-1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]urea.

Molecular Properties

Compound Name1-(4-ethyl-2-methoxy-5-methylphenyl)-3-[(1S)-1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]urea
PubChem CID171409481
Molecular FormulaC19H23N7O2
Molecular Weight381.44 g/mol
Exact Mass381.19
IUPAC Name1-(4-ethyl-2-methoxy-5-methylphenyl)-3-[(1S)-1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]urea
SMILESCCc1cc(OC)c(NC(=O)N[C@@H](C)c2ncnn2-c2ncccn2)cc1C
InChIInChI=1S/C19H23N7O2/c1-5-14-10-16(28-4)15(9-12(14)2)25-19(27)24-13(3)17-22-11-23-26(17)18-20-7-6-8-21-18/h6-11,13H,5H2,1-4H3,(H2,24,25,27)/t13-/m0/s1
InChIKeyRKRFEANMLAEPBQ-ZDUSSCGKSA-N
XLogP2.82
TPSA106.85 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.44
LogP ≤ 52.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

1-(5-chloro-2,4-dimethoxyphenyl)-3-[1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]urea
CID 174222135
1-(2-chloro-4,5-dimethylphenyl)-3-[(1S)-1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]urea
CID 171409507
1-(2-chloro-4,5-dimethoxyphenyl)-3-[1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]urea
CID 174221871
1-(4-chloro-2,5-dimethylphenyl)-3-[(1S)-1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]urea
CID 171409602
1-(5-chloro-2-fluoro-4-methoxyphenyl)-3-[(1S)-1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]urea
CID 171409596
1-(4-chloro-2-fluoro-5-methoxyphenyl)-3-[(1S)-1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]urea
CID 171409599
1-(4-chloro-2-iodo-5-methoxyphenyl)-3-[(1S)-1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]urea
CID 171409487
1-(2,5-dichloro-4-ethoxyphenyl)-3-[(1S)-1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]urea
CID 171409289
1-(4-bromo-2-fluoro-5-methylphenyl)-3-[(1S)-1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]urea
CID 171409261
1-(6-chloro-4-methyl-3-pyridinyl)-3-[1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]urea
CID 174221869
1-(5-bromo-2-chloro-4-methylphenyl)-3-[1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]urea
CID 174222205
methyl 4,5-dichloro-2-[[(1S)-1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]carbamoylamino]benzoate
CID 171409450

Frequently Asked Questions

What is the IUPAC name of 1-(4-ethyl-2-methoxy-5-methylphenyl)-3-[(1S)-1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]urea?
The IUPAC name of 1-(4-ethyl-2-methoxy-5-methylphenyl)-3-[(1S)-1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]urea (CID 171409481) is 1-(4-ethyl-2-methoxy-5-methylphenyl)-3-[(1S)-1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]urea.
What is the SMILES notation for 1-(4-ethyl-2-methoxy-5-methylphenyl)-3-[(1S)-1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]urea?
The canonical SMILES for 1-(4-ethyl-2-methoxy-5-methylphenyl)-3-[(1S)-1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]urea is CCc1cc(OC)c(NC(=O)N[C@@H](C)c2ncnn2-c2ncccn2)cc1C.
What is the InChIKey of 1-(4-ethyl-2-methoxy-5-methylphenyl)-3-[(1S)-1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]urea?
The InChIKey is RKRFEANMLAEPBQ-ZDUSSCGKSA-N. The full InChI is InChI=1S/C19H23N7O2/c1-5-14-10-16(28-4)15(9-12(14)2)25-19(27)24-13(3)17-22-11-23-26(17)18-20-7-6-8-21-18/h6-11,13H,5H2,1-4H3,(H2,24,25,27)/t13-/m0/s1.
What are the key properties of 1-(4-ethyl-2-methoxy-5-methylphenyl)-3-[(1S)-1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]urea?
1-(4-ethyl-2-methoxy-5-methylphenyl)-3-[(1S)-1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]urea has a molecular weight of 381.44 g/mol, XLogP of 2.82, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-ethyl-2-methoxy-5-methylphenyl)-3-[(1S)-1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]urea is sourced from PubChem (CID 171409481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).