1-ethyl-3-[3-[[4-[[(2S)-1-hydroxybutan-2-yl]amino]pyrimidin-2-yl]amino]phenyl]-1-methylurea

C18H26N6O2 — CID 46937827

IUPAC1-ethyl-3-[3-[[4-[[(2S)-1-hydroxybutan-2-yl]amino]pyrimidin-2-yl]amino]phenyl]-1-methylurea
SMILESCC[C@@H](CO)Nc1ccnc(Nc2cccc(NC(=O)N(C)CC)c2)n1
InChIInChI=1S/C18H26N6O2/c1-4-13(12-25)20-16-9-10-19-17(23-16)21-14-7-6-8-15(11-14)22-18(26)24(3)5-2/h6-11,13,25H,4-5,12H2,1-3H3,(H,22,26)(H2,19,20,21,23)/t13-/m0/s1
InChIKeyKMHKNHUJFHNJBB-ZDUSSCGKSA-N
MW358.45 g/mol
LogP2.89
Rot. Bonds8

About 1-ethyl-3-[3-[[4-[[(2S)-1-hydroxybutan-2-yl]amino]pyrimidin-2-yl]amino]phenyl]-1-methylurea

1-ethyl-3-[3-[[4-[[(2S)-1-hydroxybutan-2-yl]amino]pyrimidin-2-yl]amino]phenyl]-1-methylurea (PubChem CID 46937827) has the molecular formula C18H26N6O2 and a molecular weight of 358.45 g/mol. Its IUPAC name is 1-ethyl-3-[3-[[4-[[(2S)-1-hydroxybutan-2-yl]amino]pyrimidin-2-yl]amino]phenyl]-1-methylurea.

Molecular Properties

Compound Name1-ethyl-3-[3-[[4-[[(2S)-1-hydroxybutan-2-yl]amino]pyrimidin-2-yl]amino]phenyl]-1-methylurea
PubChem CID46937827
Molecular FormulaC18H26N6O2
Molecular Weight358.45 g/mol
Exact Mass358.21
IUPAC Name1-ethyl-3-[3-[[4-[[(2S)-1-hydroxybutan-2-yl]amino]pyrimidin-2-yl]amino]phenyl]-1-methylurea
SMILESCC[C@@H](CO)Nc1ccnc(Nc2cccc(NC(=O)N(C)CC)c2)n1
InChIInChI=1S/C18H26N6O2/c1-4-13(12-25)20-16-9-10-19-17(23-16)21-14-7-6-8-15(11-14)22-18(26)24(3)5-2/h6-11,13,25H,4-5,12H2,1-3H3,(H,22,26)(H2,19,20,21,23)/t13-/m0/s1
InChIKeyKMHKNHUJFHNJBB-ZDUSSCGKSA-N
XLogP2.89
TPSA102.41 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.45
LogP ≤ 52.89
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze 1-ethyl-3-[3-[[4-[[(2S)-1-hydroxybutan-2-yl]amino]pyrimidin-2-yl]amino]phenyl]-1-methylurea with MolForge

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Related Compounds

(2S)-2-[[2-(3-fluoroanilino)pyrimidin-4-yl]amino]propan-1-ol
CID 134158145
1-tert-butyl-3-[3-[[5-fluoro-4-[[(2S)-1-hydroxybutan-2-yl]amino]pyrimidin-2-yl]amino]phenyl]urea
CID 158598727
N-[3-[[5-fluoro-4-[[(2S)-1-hydroxybutan-2-yl]amino]pyrimidin-2-yl]amino]phenyl]-2,2-dimethylbutanamide
CID 46911236
(2R)-2-[(2-propan-2-ylpyrimidin-4-yl)amino]butan-1-ol
CID 133434731
N-[3-[[2-(4-propan-2-ylanilino)pyrimidin-4-yl]amino]phenyl]acetamide
CID 112903173
N-[3-[[4-(pyridin-4-ylmethylamino)pyrimidin-2-yl]amino]phenyl]acetamide
CID 112893767
(2S)-2-[(2-methylpyrimidin-4-yl)amino]butan-1-ol
CID 94586923
2-(3-fluorophenyl)-2-[[2-(3-methylanilino)pyrimidin-4-yl]amino]ethanol
CID 69163720
2-(3-acetamidoanilino)-N-butyl-N-methylpyrimidine-4-carboxamide
CID 109312376
2-[(2-chloropyrimidin-4-yl)amino]butan-1-ol
CID 60726838
N-[4-[[4-(butan-2-ylamino)pyrimidin-2-yl]amino]phenyl]acetamide
CID 112883612
3,3-dimethyl-N-[3-[[4-[3-(trifluoromethyl)anilino]pyrimidin-2-yl]amino]phenyl]butanamide
CID 71472549

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[3-[[4-[[(2S)-1-hydroxybutan-2-yl]amino]pyrimidin-2-yl]amino]phenyl]-1-methylurea?
The IUPAC name of 1-ethyl-3-[3-[[4-[[(2S)-1-hydroxybutan-2-yl]amino]pyrimidin-2-yl]amino]phenyl]-1-methylurea (CID 46937827) is 1-ethyl-3-[3-[[4-[[(2S)-1-hydroxybutan-2-yl]amino]pyrimidin-2-yl]amino]phenyl]-1-methylurea.
What is the SMILES notation for 1-ethyl-3-[3-[[4-[[(2S)-1-hydroxybutan-2-yl]amino]pyrimidin-2-yl]amino]phenyl]-1-methylurea?
The canonical SMILES for 1-ethyl-3-[3-[[4-[[(2S)-1-hydroxybutan-2-yl]amino]pyrimidin-2-yl]amino]phenyl]-1-methylurea is CC[C@@H](CO)Nc1ccnc(Nc2cccc(NC(=O)N(C)CC)c2)n1.
What is the InChIKey of 1-ethyl-3-[3-[[4-[[(2S)-1-hydroxybutan-2-yl]amino]pyrimidin-2-yl]amino]phenyl]-1-methylurea?
The InChIKey is KMHKNHUJFHNJBB-ZDUSSCGKSA-N. The full InChI is InChI=1S/C18H26N6O2/c1-4-13(12-25)20-16-9-10-19-17(23-16)21-14-7-6-8-15(11-14)22-18(26)24(3)5-2/h6-11,13,25H,4-5,12H2,1-3H3,(H,22,26)(H2,19,20,21,23)/t13-/m0/s1.
What are the key properties of 1-ethyl-3-[3-[[4-[[(2S)-1-hydroxybutan-2-yl]amino]pyrimidin-2-yl]amino]phenyl]-1-methylurea?
1-ethyl-3-[3-[[4-[[(2S)-1-hydroxybutan-2-yl]amino]pyrimidin-2-yl]amino]phenyl]-1-methylurea has a molecular weight of 358.45 g/mol, XLogP of 2.89, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[3-[[4-[[(2S)-1-hydroxybutan-2-yl]amino]pyrimidin-2-yl]amino]phenyl]-1-methylurea is sourced from PubChem (CID 46937827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).