3-ethyl-1-[2-[[(2S)-3-hydroxy-3-methylbutan-2-yl]amino]pyrimidin-4-yl]-1-(4-methoxyphenyl)urea

C19H27N5O3 — CID 11394698

IUPAC3-ethyl-1-[2-[[(2S)-3-hydroxy-3-methylbutan-2-yl]amino]pyrimidin-4-yl]-1-(4-methoxyphenyl)urea
SMILESCCNC(=O)N(c1ccc(OC)cc1)c1ccnc(N[C@@H](C)C(C)(C)O)n1
InChIInChI=1S/C19H27N5O3/c1-6-20-18(25)24(14-7-9-15(27-5)10-8-14)16-11-12-21-17(23-16)22-13(2)19(3,4)26/h7-13,26H,6H2,1-5H3,(H,20,25)(H,21,22,23)/t13-/m0/s1
InChIKeyYNWBILCXFSCIJW-ZDUSSCGKSA-N
MW373.46 g/mol
LogP2.92
Rot. Bonds7

About 3-ethyl-1-[2-[[(2S)-3-hydroxy-3-methylbutan-2-yl]amino]pyrimidin-4-yl]-1-(4-methoxyphenyl)urea

3-ethyl-1-[2-[[(2S)-3-hydroxy-3-methylbutan-2-yl]amino]pyrimidin-4-yl]-1-(4-methoxyphenyl)urea (PubChem CID 11394698) has the molecular formula C19H27N5O3 and a molecular weight of 373.46 g/mol. Its IUPAC name is 3-ethyl-1-[2-[[(2S)-3-hydroxy-3-methylbutan-2-yl]amino]pyrimidin-4-yl]-1-(4-methoxyphenyl)urea.

Molecular Properties

Compound Name3-ethyl-1-[2-[[(2S)-3-hydroxy-3-methylbutan-2-yl]amino]pyrimidin-4-yl]-1-(4-methoxyphenyl)urea
PubChem CID11394698
Molecular FormulaC19H27N5O3
Molecular Weight373.46 g/mol
Exact Mass373.21
IUPAC Name3-ethyl-1-[2-[[(2S)-3-hydroxy-3-methylbutan-2-yl]amino]pyrimidin-4-yl]-1-(4-methoxyphenyl)urea
SMILESCCNC(=O)N(c1ccc(OC)cc1)c1ccnc(N[C@@H](C)C(C)(C)O)n1
InChIInChI=1S/C19H27N5O3/c1-6-20-18(25)24(14-7-9-15(27-5)10-8-14)16-11-12-21-17(23-16)22-13(2)19(3,4)26/h7-13,26H,6H2,1-5H3,(H,20,25)(H,21,22,23)/t13-/m0/s1
InChIKeyYNWBILCXFSCIJW-ZDUSSCGKSA-N
XLogP2.92
TPSA99.61 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.46
LogP ≤ 52.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

Lexibulin
CID 11351021
N8 Pyrido[2,3-d]pyrimidin-7-one deriv. 58
CID 5330244
3-(2-Chlorophenyl)-1-(2-(((1S)-2-hydroxy-1,2-dimethylpropyl)amino)pyrimidin-4-YL)-1-(4-methoxyphenyl)urea
CID 6540299
5-fluoro-N,N'-bis(4-methoxyphenyl)pyrimidine-2,4-diamine
CID 802942
8-ethyl-2-(4-methoxyphenylamino)-8H-pyrido[2,3-d]pyrimidin-7-one
CID 5330211
C2 Pyrido[2,3-d]pyrimidin-7-one deriv. 30
CID 5330216
N8 Pyrido[2,3-d]pyrimidin-7-one deriv. 57
CID 5330243
N8 Pyrido[2,3-d]pyrimidin-7-one deriv. 59
CID 5330245
N8 Pyrido[2,3-d]pyrimidin-7-one deriv. 60
CID 5330246
3-(2-Chlorobenzyl)-1-(2-{[(1S)-2-hydroxy-1,2-dimethylpropyl]amino}pyrimidin-4-YL)-1-(4-methoxyphenyl)urea
CID 6540300
7-(4-fluoroanilino)-1-[(1R,3R)-3-hydroxycyclopentyl]-3-(4-methoxyphenyl)-4H-pyrimido[4,5-d]pyrimidin-2-one
CID 11396738
Bisanilinopyrimidine, 6f
CID 70702137

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-1-[2-[[(2S)-3-hydroxy-3-methylbutan-2-yl]amino]pyrimidin-4-yl]-1-(4-methoxyphenyl)urea?
The IUPAC name of 3-ethyl-1-[2-[[(2S)-3-hydroxy-3-methylbutan-2-yl]amino]pyrimidin-4-yl]-1-(4-methoxyphenyl)urea (CID 11394698) is 3-ethyl-1-[2-[[(2S)-3-hydroxy-3-methylbutan-2-yl]amino]pyrimidin-4-yl]-1-(4-methoxyphenyl)urea.
What is the SMILES notation for 3-ethyl-1-[2-[[(2S)-3-hydroxy-3-methylbutan-2-yl]amino]pyrimidin-4-yl]-1-(4-methoxyphenyl)urea?
The canonical SMILES for 3-ethyl-1-[2-[[(2S)-3-hydroxy-3-methylbutan-2-yl]amino]pyrimidin-4-yl]-1-(4-methoxyphenyl)urea is CCNC(=O)N(c1ccc(OC)cc1)c1ccnc(N[C@@H](C)C(C)(C)O)n1.
What is the InChIKey of 3-ethyl-1-[2-[[(2S)-3-hydroxy-3-methylbutan-2-yl]amino]pyrimidin-4-yl]-1-(4-methoxyphenyl)urea?
The InChIKey is YNWBILCXFSCIJW-ZDUSSCGKSA-N. The full InChI is InChI=1S/C19H27N5O3/c1-6-20-18(25)24(14-7-9-15(27-5)10-8-14)16-11-12-21-17(23-16)22-13(2)19(3,4)26/h7-13,26H,6H2,1-5H3,(H,20,25)(H,21,22,23)/t13-/m0/s1.
What are the key properties of 3-ethyl-1-[2-[[(2S)-3-hydroxy-3-methylbutan-2-yl]amino]pyrimidin-4-yl]-1-(4-methoxyphenyl)urea?
3-ethyl-1-[2-[[(2S)-3-hydroxy-3-methylbutan-2-yl]amino]pyrimidin-4-yl]-1-(4-methoxyphenyl)urea has a molecular weight of 373.46 g/mol, XLogP of 2.92, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-1-[2-[[(2S)-3-hydroxy-3-methylbutan-2-yl]amino]pyrimidin-4-yl]-1-(4-methoxyphenyl)urea is sourced from PubChem (CID 11394698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).