1-[[2-[2-[2-(dimethylamino)ethylamino]-6-[2-(propan-2-ylamino)-1,3-thiazol-5-yl]pyrimidin-4-yl]phenyl]methyl]-3-ethylurea

C24H34N8OS — CID 46864262

IUPAC1-[[2-[2-[2-(dimethylamino)ethylamino]-6-[2-(propan-2-ylamino)-1,3-thiazol-5-yl]pyrimidin-4-yl]phenyl]methyl]-3-ethylurea
SMILESCCNC(=O)NCc1ccccc1-c1cc(-c2cnc(NC(C)C)s2)nc(NCCN(C)C)n1
InChIInChI=1S/C24H34N8OS/c1-6-25-23(33)27-14-17-9-7-8-10-18(17)19-13-20(21-15-28-24(34-21)29-16(2)3)31-22(30-19)26-11-12-32(4)5/h7-10,13,15-16H,6,11-12,14H2,1-5H3,(H,28,29)(H2,25,27,33)(H,26,30,31)
InChIKeyJQWPDTBHOVYRPB-UHFFFAOYSA-N
MW482.66 g/mol
LogP3.88
Rot. Bonds11

About 1-[[2-[2-[2-(dimethylamino)ethylamino]-6-[2-(propan-2-ylamino)-1,3-thiazol-5-yl]pyrimidin-4-yl]phenyl]methyl]-3-ethylurea

1-[[2-[2-[2-(dimethylamino)ethylamino]-6-[2-(propan-2-ylamino)-1,3-thiazol-5-yl]pyrimidin-4-yl]phenyl]methyl]-3-ethylurea (PubChem CID 46864262) has the molecular formula C24H34N8OS and a molecular weight of 482.66 g/mol. Its IUPAC name is 1-[[2-[2-[2-(dimethylamino)ethylamino]-6-[2-(propan-2-ylamino)-1,3-thiazol-5-yl]pyrimidin-4-yl]phenyl]methyl]-3-ethylurea.

Molecular Properties

Compound Name1-[[2-[2-[2-(dimethylamino)ethylamino]-6-[2-(propan-2-ylamino)-1,3-thiazol-5-yl]pyrimidin-4-yl]phenyl]methyl]-3-ethylurea
PubChem CID46864262
Molecular FormulaC24H34N8OS
Molecular Weight482.66 g/mol
Exact Mass482.26
IUPAC Name1-[[2-[2-[2-(dimethylamino)ethylamino]-6-[2-(propan-2-ylamino)-1,3-thiazol-5-yl]pyrimidin-4-yl]phenyl]methyl]-3-ethylurea
SMILESCCNC(=O)NCc1ccccc1-c1cc(-c2cnc(NC(C)C)s2)nc(NCCN(C)C)n1
InChIInChI=1S/C24H34N8OS/c1-6-25-23(33)27-14-17-9-7-8-10-18(17)19-13-20(21-15-28-24(34-21)29-16(2)3)31-22(30-19)26-11-12-32(4)5/h7-10,13,15-16H,6,11-12,14H2,1-5H3,(H,28,29)(H2,25,27,33)(H,26,30,31)
InChIKeyJQWPDTBHOVYRPB-UHFFFAOYSA-N
XLogP3.88
TPSA107.10 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.66
LogP ≤ 53.88
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-[[2-[2-[2-(dimethylamino)ethylamino]-6-[2-(propan-2-ylamino)-1,3-thiazol-5-yl]pyrimidin-4-yl]phenyl]methyl]-3-ethylurea?
The IUPAC name of 1-[[2-[2-[2-(dimethylamino)ethylamino]-6-[2-(propan-2-ylamino)-1,3-thiazol-5-yl]pyrimidin-4-yl]phenyl]methyl]-3-ethylurea (CID 46864262) is 1-[[2-[2-[2-(dimethylamino)ethylamino]-6-[2-(propan-2-ylamino)-1,3-thiazol-5-yl]pyrimidin-4-yl]phenyl]methyl]-3-ethylurea.
What is the SMILES notation for 1-[[2-[2-[2-(dimethylamino)ethylamino]-6-[2-(propan-2-ylamino)-1,3-thiazol-5-yl]pyrimidin-4-yl]phenyl]methyl]-3-ethylurea?
The canonical SMILES for 1-[[2-[2-[2-(dimethylamino)ethylamino]-6-[2-(propan-2-ylamino)-1,3-thiazol-5-yl]pyrimidin-4-yl]phenyl]methyl]-3-ethylurea is CCNC(=O)NCc1ccccc1-c1cc(-c2cnc(NC(C)C)s2)nc(NCCN(C)C)n1.
What is the InChIKey of 1-[[2-[2-[2-(dimethylamino)ethylamino]-6-[2-(propan-2-ylamino)-1,3-thiazol-5-yl]pyrimidin-4-yl]phenyl]methyl]-3-ethylurea?
The InChIKey is JQWPDTBHOVYRPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H34N8OS/c1-6-25-23(33)27-14-17-9-7-8-10-18(17)19-13-20(21-15-28-24(34-21)29-16(2)3)31-22(30-19)26-11-12-32(4)5/h7-10,13,15-16H,6,11-12,14H2,1-5H3,(H,28,29)(H2,25,27,33)(H,26,30,31).
What are the key properties of 1-[[2-[2-[2-(dimethylamino)ethylamino]-6-[2-(propan-2-ylamino)-1,3-thiazol-5-yl]pyrimidin-4-yl]phenyl]methyl]-3-ethylurea?
1-[[2-[2-[2-(dimethylamino)ethylamino]-6-[2-(propan-2-ylamino)-1,3-thiazol-5-yl]pyrimidin-4-yl]phenyl]methyl]-3-ethylurea has a molecular weight of 482.66 g/mol, XLogP of 3.88, 11 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-[2-[2-(dimethylamino)ethylamino]-6-[2-(propan-2-ylamino)-1,3-thiazol-5-yl]pyrimidin-4-yl]phenyl]methyl]-3-ethylurea is sourced from PubChem (CID 46864262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).