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

C23H32N8OS — CID 52949802

IUPAC1-[[2-[2-[2-(dimethylamino)ethylamino]-6-[2-(propan-2-ylamino)-1,3-thiazol-5-yl]pyrimidin-4-yl]phenyl]methyl]-3-methylurea
SMILESCNC(=O)NCc1ccccc1-c1cc(-c2cnc(NC(C)C)s2)nc(NCCN(C)C)n1
InChIInChI=1S/C23H32N8OS/c1-15(2)28-23-27-14-20(33-23)19-12-18(29-21(30-19)25-10-11-31(4)5)17-9-7-6-8-16(17)13-26-22(32)24-3/h6-9,12,14-15H,10-11,13H2,1-5H3,(H,27,28)(H2,24,26,32)(H,25,29,30)
InChIKeyZSVPOFABDCUBCV-UHFFFAOYSA-N
MW468.63 g/mol
LogP3.49
Rot. Bonds10

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

1-[[2-[2-[2-(dimethylamino)ethylamino]-6-[2-(propan-2-ylamino)-1,3-thiazol-5-yl]pyrimidin-4-yl]phenyl]methyl]-3-methylurea (PubChem CID 52949802) has the molecular formula C23H32N8OS and a molecular weight of 468.63 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-methylurea.

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-methylurea
PubChem CID52949802
Molecular FormulaC23H32N8OS
Molecular Weight468.63 g/mol
Exact Mass468.24
IUPAC Name1-[[2-[2-[2-(dimethylamino)ethylamino]-6-[2-(propan-2-ylamino)-1,3-thiazol-5-yl]pyrimidin-4-yl]phenyl]methyl]-3-methylurea
SMILESCNC(=O)NCc1ccccc1-c1cc(-c2cnc(NC(C)C)s2)nc(NCCN(C)C)n1
InChIInChI=1S/C23H32N8OS/c1-15(2)28-23-27-14-20(33-23)19-12-18(29-21(30-19)25-10-11-31(4)5)17-9-7-6-8-16(17)13-26-22(32)24-3/h6-9,12,14-15H,10-11,13H2,1-5H3,(H,27,28)(H2,24,26,32)(H,25,29,30)
InChIKeyZSVPOFABDCUBCV-UHFFFAOYSA-N
XLogP3.49
TPSA107.10 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.63
LogP ≤ 53.49
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-methylurea?
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-methylurea (CID 52949802) is 1-[[2-[2-[2-(dimethylamino)ethylamino]-6-[2-(propan-2-ylamino)-1,3-thiazol-5-yl]pyrimidin-4-yl]phenyl]methyl]-3-methylurea.
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-methylurea?
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-methylurea is CNC(=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-methylurea?
The InChIKey is ZSVPOFABDCUBCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32N8OS/c1-15(2)28-23-27-14-20(33-23)19-12-18(29-21(30-19)25-10-11-31(4)5)17-9-7-6-8-16(17)13-26-22(32)24-3/h6-9,12,14-15H,10-11,13H2,1-5H3,(H,27,28)(H2,24,26,32)(H,25,29,30).
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-methylurea?
1-[[2-[2-[2-(dimethylamino)ethylamino]-6-[2-(propan-2-ylamino)-1,3-thiazol-5-yl]pyrimidin-4-yl]phenyl]methyl]-3-methylurea has a molecular weight of 468.63 g/mol, XLogP of 3.49, 10 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-methylurea is sourced from PubChem (CID 52949802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).