1-ethyl-3-[[2-[2-(2-hydroxyethylamino)-6-[2-(propan-2-ylamino)-1,3-thiazol-5-yl]pyrimidin-4-yl]phenyl]methyl]urea

C22H29N7O2S — CID 143274289

IUPAC1-ethyl-3-[[2-[2-(2-hydroxyethylamino)-6-[2-(propan-2-ylamino)-1,3-thiazol-5-yl]pyrimidin-4-yl]phenyl]methyl]urea
SMILESCCNC(=O)NCc1ccccc1-c1cc(-c2cnc(NC(C)C)s2)nc(NCCO)n1
InChIInChI=1S/C22H29N7O2S/c1-4-23-21(31)25-12-15-7-5-6-8-16(15)17-11-18(29-20(28-17)24-9-10-30)19-13-26-22(32-19)27-14(2)3/h5-8,11,13-14,30H,4,9-10,12H2,1-3H3,(H,26,27)(H2,23,25,31)(H,24,28,29)
InChIKeyYCLTWLKBPQHHCY-UHFFFAOYSA-N
MW455.59 g/mol
LogP3.31
Rot. Bonds10

About 1-ethyl-3-[[2-[2-(2-hydroxyethylamino)-6-[2-(propan-2-ylamino)-1,3-thiazol-5-yl]pyrimidin-4-yl]phenyl]methyl]urea

1-ethyl-3-[[2-[2-(2-hydroxyethylamino)-6-[2-(propan-2-ylamino)-1,3-thiazol-5-yl]pyrimidin-4-yl]phenyl]methyl]urea (PubChem CID 143274289) has the molecular formula C22H29N7O2S and a molecular weight of 455.59 g/mol. Its IUPAC name is 1-ethyl-3-[[2-[2-(2-hydroxyethylamino)-6-[2-(propan-2-ylamino)-1,3-thiazol-5-yl]pyrimidin-4-yl]phenyl]methyl]urea.

Molecular Properties

Compound Name1-ethyl-3-[[2-[2-(2-hydroxyethylamino)-6-[2-(propan-2-ylamino)-1,3-thiazol-5-yl]pyrimidin-4-yl]phenyl]methyl]urea
PubChem CID143274289
Molecular FormulaC22H29N7O2S
Molecular Weight455.59 g/mol
Exact Mass455.21
IUPAC Name1-ethyl-3-[[2-[2-(2-hydroxyethylamino)-6-[2-(propan-2-ylamino)-1,3-thiazol-5-yl]pyrimidin-4-yl]phenyl]methyl]urea
SMILESCCNC(=O)NCc1ccccc1-c1cc(-c2cnc(NC(C)C)s2)nc(NCCO)n1
InChIInChI=1S/C22H29N7O2S/c1-4-23-21(31)25-12-15-7-5-6-8-16(15)17-11-18(29-20(28-17)24-9-10-30)19-13-26-22(32-19)27-14(2)3/h5-8,11,13-14,30H,4,9-10,12H2,1-3H3,(H,26,27)(H2,23,25,31)(H,24,28,29)
InChIKeyYCLTWLKBPQHHCY-UHFFFAOYSA-N
XLogP3.31
TPSA124.09 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.59
LogP ≤ 53.31
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

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Related Compounds

1-[[2-[2-[[(2R)-2-aminopropyl]amino]-6-[2-(propan-2-ylamino)-1,3-thiazol-5-yl]pyrimidin-4-yl]phenyl]methyl]-3-ethylurea
CID 58688394
1-ethyl-3-[[5-fluoro-2-[2-(2-hydroxyethylamino)-6-[2-(propan-2-ylamino)-1,3-thiazol-5-yl]pyrimidin-4-yl]phenyl]methyl]urea
CID 143274324
1-ethyl-3-[[2-[2-[[(2S)-1-methoxypropan-2-yl]amino]-6-[2-(propan-2-ylamino)-1,3-thiazol-5-yl]pyrimidin-4-yl]phenyl]methyl]urea
CID 58688616
[2-[2-[2-(dimethylamino)ethylamino]-6-[2-(propan-2-ylamino)-1,3-thiazol-5-yl]pyrimidin-4-yl]phenyl]methyl N-ethylcarbamate
CID 58688391
1-ethyl-3-[[5-fluoro-2-[2-[[(2S)-1-hydroxypropan-2-yl]amino]-6-[2-(propan-2-ylamino)-1,3-thiazol-5-yl]pyrimidin-4-yl]phenyl]methyl]urea
CID 58688556
1-tert-butyl-3-[[2-[6-[2-(propan-2-ylamino)-1,3-thiazol-5-yl]pyrimidin-4-yl]phenyl]methyl]urea
CID 58688532
1-[[4-[2-(aminomethyl)phenyl]-6-[2-(propan-2-ylamino)-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]propan-2-ol
CID 58688300
2-[[4-(2-chloro-4-fluorophenyl)-6-[2-(propan-2-ylamino)-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]ethanol
CID 89126501
1-cyclopropyl-3-[[5-fluoro-2-[2-(2-hydroxypropylamino)-6-[2-(propan-2-ylamino)-1,3-thiazol-5-yl]pyrimidin-4-yl]phenyl]methyl]urea
CID 58688625
5-[6-(2,5-dichlorophenyl)-2-(2-methoxyethylamino)pyrimidin-4-yl]-N-propan-2-yl-1,3-thiazol-2-amine
CID 58688455
5-[6-(2-chlorophenyl)-2-(dimethylamino)pyrimidin-4-yl]-N-propan-2-yl-1,3-thiazol-2-amine
CID 52942781
N-[(2R)-butan-2-yl]-5-[6-(2-chlorophenyl)-2-pyridin-2-ylpyrimidin-4-yl]-1,3-thiazol-2-amine
CID 52947595

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[[2-[2-(2-hydroxyethylamino)-6-[2-(propan-2-ylamino)-1,3-thiazol-5-yl]pyrimidin-4-yl]phenyl]methyl]urea?
The IUPAC name of 1-ethyl-3-[[2-[2-(2-hydroxyethylamino)-6-[2-(propan-2-ylamino)-1,3-thiazol-5-yl]pyrimidin-4-yl]phenyl]methyl]urea (CID 143274289) is 1-ethyl-3-[[2-[2-(2-hydroxyethylamino)-6-[2-(propan-2-ylamino)-1,3-thiazol-5-yl]pyrimidin-4-yl]phenyl]methyl]urea.
What is the SMILES notation for 1-ethyl-3-[[2-[2-(2-hydroxyethylamino)-6-[2-(propan-2-ylamino)-1,3-thiazol-5-yl]pyrimidin-4-yl]phenyl]methyl]urea?
The canonical SMILES for 1-ethyl-3-[[2-[2-(2-hydroxyethylamino)-6-[2-(propan-2-ylamino)-1,3-thiazol-5-yl]pyrimidin-4-yl]phenyl]methyl]urea is CCNC(=O)NCc1ccccc1-c1cc(-c2cnc(NC(C)C)s2)nc(NCCO)n1.
What is the InChIKey of 1-ethyl-3-[[2-[2-(2-hydroxyethylamino)-6-[2-(propan-2-ylamino)-1,3-thiazol-5-yl]pyrimidin-4-yl]phenyl]methyl]urea?
The InChIKey is YCLTWLKBPQHHCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N7O2S/c1-4-23-21(31)25-12-15-7-5-6-8-16(15)17-11-18(29-20(28-17)24-9-10-30)19-13-26-22(32-19)27-14(2)3/h5-8,11,13-14,30H,4,9-10,12H2,1-3H3,(H,26,27)(H2,23,25,31)(H,24,28,29).
What are the key properties of 1-ethyl-3-[[2-[2-(2-hydroxyethylamino)-6-[2-(propan-2-ylamino)-1,3-thiazol-5-yl]pyrimidin-4-yl]phenyl]methyl]urea?
1-ethyl-3-[[2-[2-(2-hydroxyethylamino)-6-[2-(propan-2-ylamino)-1,3-thiazol-5-yl]pyrimidin-4-yl]phenyl]methyl]urea has a molecular weight of 455.59 g/mol, XLogP of 3.31, 10 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[[2-[2-(2-hydroxyethylamino)-6-[2-(propan-2-ylamino)-1,3-thiazol-5-yl]pyrimidin-4-yl]phenyl]methyl]urea is sourced from PubChem (CID 143274289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).