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

C31H33ClF6N10O2 — CID 159215857

IUPAC1-(4-chloro-6-methylpyrimidin-2-yl)-3-[4-(trifluoromethyl)phenyl]urea;1-[4-[3-(dimethylamino)propylamino]-6-methylpyrimidin-2-yl]-3-[4-(trifluoromethyl)phenyl]urea
SMILESCc1cc(Cl)nc(NC(=O)Nc2ccc(C(F)(F)F)cc2)n1.Cc1cc(NCCCN(C)C)nc(NC(=O)Nc2ccc(C(F)(F)F)cc2)n1
InChIInChI=1S/C18H23F3N6O.C13H10ClF3N4O/c1-12-11-15(22-9-4-10-27(2)3)25-16(23-12)26-17(28)24-14-7-5-13(6-8-14)18(19,20)21;1-7-6-10(14)20-11(18-7)21-12(22)19-9-4-2-8(3-5-9)13(15,16)17/h5-8,11H,4,9-10H2,1-3H3,(H3,22,23,24,25,26,28);2-6H,1H3,(H2,18,19,20,21,22)
InChIKeyKRBARPIKZCPKOO-UHFFFAOYSA-N
MW727.11 g/mol
LogP7.91
Rot. Bonds9

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

1-(4-chloro-6-methylpyrimidin-2-yl)-3-[4-(trifluoromethyl)phenyl]urea;1-[4-[3-(dimethylamino)propylamino]-6-methylpyrimidin-2-yl]-3-[4-(trifluoromethyl)phenyl]urea (PubChem CID 159215857) has the molecular formula C31H33ClF6N10O2 and a molecular weight of 727.11 g/mol. Its IUPAC name is 1-(4-chloro-6-methylpyrimidin-2-yl)-3-[4-(trifluoromethyl)phenyl]urea;1-[4-[3-(dimethylamino)propylamino]-6-methylpyrimidin-2-yl]-3-[4-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-(4-chloro-6-methylpyrimidin-2-yl)-3-[4-(trifluoromethyl)phenyl]urea;1-[4-[3-(dimethylamino)propylamino]-6-methylpyrimidin-2-yl]-3-[4-(trifluoromethyl)phenyl]urea
PubChem CID159215857
Molecular FormulaC31H33ClF6N10O2
Molecular Weight727.11 g/mol
Exact Mass726.24
IUPAC Name1-(4-chloro-6-methylpyrimidin-2-yl)-3-[4-(trifluoromethyl)phenyl]urea;1-[4-[3-(dimethylamino)propylamino]-6-methylpyrimidin-2-yl]-3-[4-(trifluoromethyl)phenyl]urea
SMILESCc1cc(Cl)nc(NC(=O)Nc2ccc(C(F)(F)F)cc2)n1.Cc1cc(NCCCN(C)C)nc(NC(=O)Nc2ccc(C(F)(F)F)cc2)n1
InChIInChI=1S/C18H23F3N6O.C13H10ClF3N4O/c1-12-11-15(22-9-4-10-27(2)3)25-16(23-12)26-17(28)24-14-7-5-13(6-8-14)18(19,20)21;1-7-6-10(14)20-11(18-7)21-12(22)19-9-4-2-8(3-5-9)13(15,16)17/h5-8,11H,4,9-10H2,1-3H3,(H3,22,23,24,25,26,28);2-6H,1H3,(H2,18,19,20,21,22)
InChIKeyKRBARPIKZCPKOO-UHFFFAOYSA-N
XLogP7.91
TPSA149.09 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500727.11
LogP ≤ 57.91
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-N-benzyl-4-N-(4-chlorophenyl)-6-methylpyrimidine-2,4-diamine
CID 697231
5-{4-[(4-Chlorobenzyl)amino]phenyl}-6-ethylpyrimidine-2,4-diamine
CID 11221946
N4-(3-chlorophenyl)-6-methyl-N2-(phenylmethyl)pyrimidine-2,4-diamine
CID 697235
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-(4-methylpiperazin-1-yl)pyrimidin-4-yl]amino]phenyl]urea
CID 70675477
1-(4-Chlorophenyl)-2-[4-methyl-6-(2-phenylethylamino)pyrimidin-2-yl]guanidine
CID 44523242
5-(4-{[(4-Chlorophenyl)methyl]amino}phenyl)-6-(2-phenylethyl)pyrimidine-2,4-diamine
CID 11654867
2-N-(4-chlorophenyl)-4-N-[(3,5-difluorophenyl)methyl]-4-N-[3-(dimethylamino)propyl]-6-methylpyrimidine-2,4-diamine
CID 44523651
2-N-(3-chloro-4-methylphenyl)-4-N-ethyl-6-methyl-4-N-(3-piperidin-1-ylpropyl)pyrimidine-2,4-diamine;2,2,2-trifluoroacetic acid
CID 44524008
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-(2-chloro-4-methylphenyl)-4-N-ethyl-6-methyl-4-N-(3-piperidin-1-ylpropyl)pyrimidine-2,4-diamine;2,2,2-trifluoroacetic acid
CID 44524016
2-N-(5-chloro-2-methylphenyl)-4-N-ethyl-6-methyl-4-N-(3-piperidin-1-ylpropyl)pyrimidine-2,4-diamine;2,2,2-trifluoroacetic acid
CID 44524024

Frequently Asked Questions

What is the IUPAC name of 1-(4-chloro-6-methylpyrimidin-2-yl)-3-[4-(trifluoromethyl)phenyl]urea;1-[4-[3-(dimethylamino)propylamino]-6-methylpyrimidin-2-yl]-3-[4-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-(4-chloro-6-methylpyrimidin-2-yl)-3-[4-(trifluoromethyl)phenyl]urea;1-[4-[3-(dimethylamino)propylamino]-6-methylpyrimidin-2-yl]-3-[4-(trifluoromethyl)phenyl]urea (CID 159215857) is 1-(4-chloro-6-methylpyrimidin-2-yl)-3-[4-(trifluoromethyl)phenyl]urea;1-[4-[3-(dimethylamino)propylamino]-6-methylpyrimidin-2-yl]-3-[4-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-(4-chloro-6-methylpyrimidin-2-yl)-3-[4-(trifluoromethyl)phenyl]urea;1-[4-[3-(dimethylamino)propylamino]-6-methylpyrimidin-2-yl]-3-[4-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-(4-chloro-6-methylpyrimidin-2-yl)-3-[4-(trifluoromethyl)phenyl]urea;1-[4-[3-(dimethylamino)propylamino]-6-methylpyrimidin-2-yl]-3-[4-(trifluoromethyl)phenyl]urea is Cc1cc(Cl)nc(NC(=O)Nc2ccc(C(F)(F)F)cc2)n1.Cc1cc(NCCCN(C)C)nc(NC(=O)Nc2ccc(C(F)(F)F)cc2)n1.
What is the InChIKey of 1-(4-chloro-6-methylpyrimidin-2-yl)-3-[4-(trifluoromethyl)phenyl]urea;1-[4-[3-(dimethylamino)propylamino]-6-methylpyrimidin-2-yl]-3-[4-(trifluoromethyl)phenyl]urea?
The InChIKey is KRBARPIKZCPKOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23F3N6O.C13H10ClF3N4O/c1-12-11-15(22-9-4-10-27(2)3)25-16(23-12)26-17(28)24-14-7-5-13(6-8-14)18(19,20)21;1-7-6-10(14)20-11(18-7)21-12(22)19-9-4-2-8(3-5-9)13(15,16)17/h5-8,11H,4,9-10H2,1-3H3,(H3,22,23,24,25,26,28);2-6H,1H3,(H2,18,19,20,21,22).
What are the key properties of 1-(4-chloro-6-methylpyrimidin-2-yl)-3-[4-(trifluoromethyl)phenyl]urea;1-[4-[3-(dimethylamino)propylamino]-6-methylpyrimidin-2-yl]-3-[4-(trifluoromethyl)phenyl]urea?
1-(4-chloro-6-methylpyrimidin-2-yl)-3-[4-(trifluoromethyl)phenyl]urea;1-[4-[3-(dimethylamino)propylamino]-6-methylpyrimidin-2-yl]-3-[4-(trifluoromethyl)phenyl]urea has a molecular weight of 727.11 g/mol, XLogP of 7.91, 9 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-(trifluoromethyl)phenyl]urea;1-[4-[3-(dimethylamino)propylamino]-6-methylpyrimidin-2-yl]-3-[4-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 159215857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).