1-[(2S)-1-hydroxy-2-methylpentan-2-yl]-3-[(1S)-1-(4-pyrimidin-5-ylphenyl)ethyl]urea

C19H26N4O2 — CID 97048870

IUPAC1-[(2S)-1-hydroxy-2-methylpentan-2-yl]-3-[(1S)-1-(4-pyrimidin-5-ylphenyl)ethyl]urea
SMILESCCC[C@@](C)(CO)NC(=O)N[C@@H](C)c1ccc(-c2cncnc2)cc1
InChIInChI=1S/C19H26N4O2/c1-4-9-19(3,12-24)23-18(25)22-14(2)15-5-7-16(8-6-15)17-10-20-13-21-11-17/h5-8,10-11,13-14,24H,4,9,12H2,1-3H3,(H2,22,23,25)/t14-,19-/m0/s1
InChIKeyYUKYYZHSQDSKJR-LIRRHRJNSA-N
MW342.44 g/mol
LogP3.05
Rot. Bonds7

About 1-[(2S)-1-hydroxy-2-methylpentan-2-yl]-3-[(1S)-1-(4-pyrimidin-5-ylphenyl)ethyl]urea

1-[(2S)-1-hydroxy-2-methylpentan-2-yl]-3-[(1S)-1-(4-pyrimidin-5-ylphenyl)ethyl]urea (PubChem CID 97048870) has the molecular formula C19H26N4O2 and a molecular weight of 342.44 g/mol. Its IUPAC name is 1-[(2S)-1-hydroxy-2-methylpentan-2-yl]-3-[(1S)-1-(4-pyrimidin-5-ylphenyl)ethyl]urea.

Molecular Properties

Compound Name1-[(2S)-1-hydroxy-2-methylpentan-2-yl]-3-[(1S)-1-(4-pyrimidin-5-ylphenyl)ethyl]urea
PubChem CID97048870
Molecular FormulaC19H26N4O2
Molecular Weight342.44 g/mol
Exact Mass342.21
IUPAC Name1-[(2S)-1-hydroxy-2-methylpentan-2-yl]-3-[(1S)-1-(4-pyrimidin-5-ylphenyl)ethyl]urea
SMILESCCC[C@@](C)(CO)NC(=O)N[C@@H](C)c1ccc(-c2cncnc2)cc1
InChIInChI=1S/C19H26N4O2/c1-4-9-19(3,12-24)23-18(25)22-14(2)15-5-7-16(8-6-15)17-10-20-13-21-11-17/h5-8,10-11,13-14,24H,4,9,12H2,1-3H3,(H2,22,23,25)/t14-,19-/m0/s1
InChIKeyYUKYYZHSQDSKJR-LIRRHRJNSA-N
XLogP3.05
TPSA87.14 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.44
LogP ≤ 53.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 1-[(2S)-1-hydroxy-2-methylpentan-2-yl]-3-[(1S)-1-(4-pyrimidin-5-ylphenyl)ethyl]urea with MolForge

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Related Compounds

1-(2-cyclopropyl-2-hydroxyethyl)-3-[1-(4-pyrimidin-5-ylphenyl)ethyl]urea
CID 71867503
1-cyclopropyl-1-(2-hydroxyethyl)-3-[1-(4-pyrimidin-5-ylphenyl)ethyl]urea
CID 71867501
4-ethyl-N-[1-(4-pyrimidin-5-ylphenyl)ethyl]piperazine-1-carboxamide
CID 71867499
2-methyl-2-(1-phenylethylcarbamoylamino)pentanoic acid
CID 61187475
1-tert-butyl-3-[1-(4-ethylphenyl)ethyl]urea
CID 108896878
1-[(2S)-1-hydroxybutan-2-yl]-3-[(1R)-1-(4-pyridin-3-ylphenyl)ethyl]urea
CID 97096200
2-hydroxy-N-[1-(4-pyrimidin-5-ylphenyl)ethyl]cyclopentane-1-carboxamide
CID 110016061
N-[1-(4-pyrimidin-5-ylphenyl)ethyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide
CID 71985312
2-nitro-N-[(1S)-1-(4-pyrimidin-5-ylphenyl)ethyl]benzamide
CID 95906208
(1R,2S,4S)-N-[(1S)-1-(4-pyrimidin-5-ylphenyl)ethyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide
CID 98346460
1-(1-hydroxy-2-methylpentan-2-yl)-3-(1-propan-2-ylpyrazol-4-yl)urea
CID 111926711
1-(2-methoxy-2-methylpropyl)-3-[(1R)-1-(4-pyridin-3-ylphenyl)ethyl]urea
CID 97020818

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-1-hydroxy-2-methylpentan-2-yl]-3-[(1S)-1-(4-pyrimidin-5-ylphenyl)ethyl]urea?
The IUPAC name of 1-[(2S)-1-hydroxy-2-methylpentan-2-yl]-3-[(1S)-1-(4-pyrimidin-5-ylphenyl)ethyl]urea (CID 97048870) is 1-[(2S)-1-hydroxy-2-methylpentan-2-yl]-3-[(1S)-1-(4-pyrimidin-5-ylphenyl)ethyl]urea.
What is the SMILES notation for 1-[(2S)-1-hydroxy-2-methylpentan-2-yl]-3-[(1S)-1-(4-pyrimidin-5-ylphenyl)ethyl]urea?
The canonical SMILES for 1-[(2S)-1-hydroxy-2-methylpentan-2-yl]-3-[(1S)-1-(4-pyrimidin-5-ylphenyl)ethyl]urea is CCC[C@@](C)(CO)NC(=O)N[C@@H](C)c1ccc(-c2cncnc2)cc1.
What is the InChIKey of 1-[(2S)-1-hydroxy-2-methylpentan-2-yl]-3-[(1S)-1-(4-pyrimidin-5-ylphenyl)ethyl]urea?
The InChIKey is YUKYYZHSQDSKJR-LIRRHRJNSA-N. The full InChI is InChI=1S/C19H26N4O2/c1-4-9-19(3,12-24)23-18(25)22-14(2)15-5-7-16(8-6-15)17-10-20-13-21-11-17/h5-8,10-11,13-14,24H,4,9,12H2,1-3H3,(H2,22,23,25)/t14-,19-/m0/s1.
What are the key properties of 1-[(2S)-1-hydroxy-2-methylpentan-2-yl]-3-[(1S)-1-(4-pyrimidin-5-ylphenyl)ethyl]urea?
1-[(2S)-1-hydroxy-2-methylpentan-2-yl]-3-[(1S)-1-(4-pyrimidin-5-ylphenyl)ethyl]urea has a molecular weight of 342.44 g/mol, XLogP of 3.05, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-1-hydroxy-2-methylpentan-2-yl]-3-[(1S)-1-(4-pyrimidin-5-ylphenyl)ethyl]urea is sourced from PubChem (CID 97048870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).