1-(4-chloro-6-methylpyrimidin-2-yl)-3-[4-chloro-3-(trifluoromethyl)phenyl]urea;1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[2-(dimethylamino)ethylamino]-6-methylpyrimidin-2-yl]urea

C30H29Cl3F6N10O2 — CID 157311774

IUPAC1-(4-chloro-6-methylpyrimidin-2-yl)-3-[4-chloro-3-(trifluoromethyl)phenyl]urea;1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[2-(dimethylamino)ethylamino]-6-methylpyrimidin-2-yl]urea
SMILESCc1cc(Cl)nc(NC(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)n1.Cc1cc(NCCN(C)C)nc(NC(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)n1
InChIInChI=1S/C17H20ClF3N6O.C13H9Cl2F3N4O/c1-10-8-14(22-6-7-27(2)3)25-15(23-10)26-16(28)24-11-4-5-13(18)12(9-11)17(19,20)21;1-6-4-10(15)21-11(19-6)22-12(23)20-7-2-3-9(14)8(5-7)13(16,17)18/h4-5,8-9H,6-7H2,1-3H3,(H3,22,23,24,25,26,28);2-5H,1H3,(H2,19,20,21,22,23)
InChIKeyBDCVPZKWCOMNDC-UHFFFAOYSA-N
MW781.98 g/mol
LogP8.83
Rot. Bonds8

About 1-(4-chloro-6-methylpyrimidin-2-yl)-3-[4-chloro-3-(trifluoromethyl)phenyl]urea;1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[2-(dimethylamino)ethylamino]-6-methylpyrimidin-2-yl]urea

1-(4-chloro-6-methylpyrimidin-2-yl)-3-[4-chloro-3-(trifluoromethyl)phenyl]urea;1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[2-(dimethylamino)ethylamino]-6-methylpyrimidin-2-yl]urea (PubChem CID 157311774) has the molecular formula C30H29Cl3F6N10O2 and a molecular weight of 781.98 g/mol. Its IUPAC name is 1-(4-chloro-6-methylpyrimidin-2-yl)-3-[4-chloro-3-(trifluoromethyl)phenyl]urea;1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[2-(dimethylamino)ethylamino]-6-methylpyrimidin-2-yl]urea.

Molecular Properties

Compound Name1-(4-chloro-6-methylpyrimidin-2-yl)-3-[4-chloro-3-(trifluoromethyl)phenyl]urea;1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[2-(dimethylamino)ethylamino]-6-methylpyrimidin-2-yl]urea
PubChem CID157311774
Molecular FormulaC30H29Cl3F6N10O2
Molecular Weight781.98 g/mol
Exact Mass780.14
IUPAC Name1-(4-chloro-6-methylpyrimidin-2-yl)-3-[4-chloro-3-(trifluoromethyl)phenyl]urea;1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[2-(dimethylamino)ethylamino]-6-methylpyrimidin-2-yl]urea
SMILESCc1cc(Cl)nc(NC(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)n1.Cc1cc(NCCN(C)C)nc(NC(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)n1
InChIInChI=1S/C17H20ClF3N6O.C13H9Cl2F3N4O/c1-10-8-14(22-6-7-27(2)3)25-15(23-10)26-16(28)24-11-4-5-13(18)12(9-11)17(19,20)21;1-6-4-10(15)21-11(19-6)22-12(23)20-7-2-3-9(14)8(5-7)13(16,17)18/h4-5,8-9H,6-7H2,1-3H3,(H3,22,23,24,25,26,28);2-5H,1H3,(H2,19,20,21,22,23)
InChIKeyBDCVPZKWCOMNDC-UHFFFAOYSA-N
XLogP8.83
TPSA149.09 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500781.98
LogP ≤ 58.83
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Analyze 1-(4-chloro-6-methylpyrimidin-2-yl)-3-[4-chloro-3-(trifluoromethyl)phenyl]urea;1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[2-(dimethylamino)ethylamino]-6-methylpyrimidin-2-yl]urea with MolForge

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Related Compounds

1-[3-[(6-Chloro-2-methylpyrimidin-4-yl)amino]phenyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea
CID 70674520
1-[4-Chloro-3-(trifluoromethyl)phenyl]-3-[3-[(2-methyl-6-morpholin-4-ylpyrimidin-4-yl)amino]phenyl]urea
CID 70674636
1-(4-Chloro-3-(trifluoromethyl)phenyl)-3-(4-methyl-3-(4-(pyridin-3-yl)pyrimidin-2-ylamino)phenyl)urea
CID 46919120
1-[4-Chloro-3-(trifluoromethyl)phenyl]-3-[3-[[2-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]amino]phenyl]urea
CID 70674989
1-[4-Chloro-3-(trifluoromethyl)phenyl]-3-[3-[methyl-(2-methyl-6-morpholin-4-ylpyrimidin-4-yl)amino]phenyl]urea
CID 70675217
1-[4-Chloro-3-(trifluoromethyl)phenyl]-3-[3-[methyl-[2-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]amino]phenyl]urea
CID 70675477
1-[4-(4-amino-8,9-dihydro-7H-pyrimido[4,5-b][1,4]diazepin-6-yl)phenyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea
CID 15941393
6-chloro-N-[(3,4-difluorophenyl)methyl]-2-(4-methylpiperazin-1-yl)quinazolin-4-amine
CID 25179122
2-N-(4-chlorophenyl)-4-N-[(3,5-difluorophenyl)methyl]-4-N-[3-(dimethylamino)propyl]-6-methylpyrimidine-2,4-diamine
CID 44523651
2-N-[4-chloro-3-(trifluoromethyl)phenyl]-4-N-ethyl-6-methyl-4-N-(3-piperidin-1-ylpropyl)pyrimidine-2,4-diamine;2,2,2-trifluoroacetic acid
CID 44524010
2-N-(4-chloro-3-fluorophenyl)-4-N-(1-methylpiperidin-4-yl)quinazoline-2,4-diamine;dihydrochloride
CID 137639944
2-N-(4-chloro-3-fluorophenyl)-4-N-[2-(4-methylpiperazin-1-yl)ethyl]quinazoline-2,4-diamine;dihydrochloride
CID 137655715

Frequently Asked Questions

What is the IUPAC name of 1-(4-chloro-6-methylpyrimidin-2-yl)-3-[4-chloro-3-(trifluoromethyl)phenyl]urea;1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[2-(dimethylamino)ethylamino]-6-methylpyrimidin-2-yl]urea?
The IUPAC name of 1-(4-chloro-6-methylpyrimidin-2-yl)-3-[4-chloro-3-(trifluoromethyl)phenyl]urea;1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[2-(dimethylamino)ethylamino]-6-methylpyrimidin-2-yl]urea (CID 157311774) is 1-(4-chloro-6-methylpyrimidin-2-yl)-3-[4-chloro-3-(trifluoromethyl)phenyl]urea;1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[2-(dimethylamino)ethylamino]-6-methylpyrimidin-2-yl]urea.
What is the SMILES notation for 1-(4-chloro-6-methylpyrimidin-2-yl)-3-[4-chloro-3-(trifluoromethyl)phenyl]urea;1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[2-(dimethylamino)ethylamino]-6-methylpyrimidin-2-yl]urea?
The canonical SMILES for 1-(4-chloro-6-methylpyrimidin-2-yl)-3-[4-chloro-3-(trifluoromethyl)phenyl]urea;1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[2-(dimethylamino)ethylamino]-6-methylpyrimidin-2-yl]urea is Cc1cc(Cl)nc(NC(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)n1.Cc1cc(NCCN(C)C)nc(NC(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)n1.
What is the InChIKey of 1-(4-chloro-6-methylpyrimidin-2-yl)-3-[4-chloro-3-(trifluoromethyl)phenyl]urea;1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[2-(dimethylamino)ethylamino]-6-methylpyrimidin-2-yl]urea?
The InChIKey is BDCVPZKWCOMNDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20ClF3N6O.C13H9Cl2F3N4O/c1-10-8-14(22-6-7-27(2)3)25-15(23-10)26-16(28)24-11-4-5-13(18)12(9-11)17(19,20)21;1-6-4-10(15)21-11(19-6)22-12(23)20-7-2-3-9(14)8(5-7)13(16,17)18/h4-5,8-9H,6-7H2,1-3H3,(H3,22,23,24,25,26,28);2-5H,1H3,(H2,19,20,21,22,23).
What are the key properties of 1-(4-chloro-6-methylpyrimidin-2-yl)-3-[4-chloro-3-(trifluoromethyl)phenyl]urea;1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[2-(dimethylamino)ethylamino]-6-methylpyrimidin-2-yl]urea?
1-(4-chloro-6-methylpyrimidin-2-yl)-3-[4-chloro-3-(trifluoromethyl)phenyl]urea;1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[2-(dimethylamino)ethylamino]-6-methylpyrimidin-2-yl]urea has a molecular weight of 781.98 g/mol, XLogP of 8.83, 8 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chloro-6-methylpyrimidin-2-yl)-3-[4-chloro-3-(trifluoromethyl)phenyl]urea;1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[2-(dimethylamino)ethylamino]-6-methylpyrimidin-2-yl]urea is sourced from PubChem (CID 157311774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).