1-(3-chloro-4-methylphenyl)-3-[4-[3-(dimethylamino)propylamino]-6-(trifluoromethyl)pyrimidin-2-yl]urea

C18H22ClF3N6O — CID 159714746

IUPAC1-(3-chloro-4-methylphenyl)-3-[4-[3-(dimethylamino)propylamino]-6-(trifluoromethyl)pyrimidin-2-yl]urea
SMILESCc1ccc(NC(=O)Nc2nc(NCCCN(C)C)cc(C(F)(F)F)n2)cc1Cl
InChIInChI=1S/C18H22ClF3N6O/c1-11-5-6-12(9-13(11)19)24-17(29)27-16-25-14(18(20,21)22)10-15(26-16)23-7-4-8-28(2)3/h5-6,9-10H,4,7-8H2,1-3H3,(H3,23,24,25,26,27,29)
InChIKeyBYXFDYSLKVRANT-UHFFFAOYSA-N
MW430.86 g/mol
LogP4.46
Rot. Bonds7

About 1-(3-chloro-4-methylphenyl)-3-[4-[3-(dimethylamino)propylamino]-6-(trifluoromethyl)pyrimidin-2-yl]urea

1-(3-chloro-4-methylphenyl)-3-[4-[3-(dimethylamino)propylamino]-6-(trifluoromethyl)pyrimidin-2-yl]urea (PubChem CID 159714746) has the molecular formula C18H22ClF3N6O and a molecular weight of 430.86 g/mol. Its IUPAC name is 1-(3-chloro-4-methylphenyl)-3-[4-[3-(dimethylamino)propylamino]-6-(trifluoromethyl)pyrimidin-2-yl]urea.

Molecular Properties

Compound Name1-(3-chloro-4-methylphenyl)-3-[4-[3-(dimethylamino)propylamino]-6-(trifluoromethyl)pyrimidin-2-yl]urea
PubChem CID159714746
Molecular FormulaC18H22ClF3N6O
Molecular Weight430.86 g/mol
Exact Mass430.15
IUPAC Name1-(3-chloro-4-methylphenyl)-3-[4-[3-(dimethylamino)propylamino]-6-(trifluoromethyl)pyrimidin-2-yl]urea
SMILESCc1ccc(NC(=O)Nc2nc(NCCCN(C)C)cc(C(F)(F)F)n2)cc1Cl
InChIInChI=1S/C18H22ClF3N6O/c1-11-5-6-12(9-13(11)19)24-17(29)27-16-25-14(18(20,21)22)10-15(26-16)23-7-4-8-28(2)3/h5-6,9-10H,4,7-8H2,1-3H3,(H3,23,24,25,26,27,29)
InChIKeyBYXFDYSLKVRANT-UHFFFAOYSA-N
XLogP4.46
TPSA82.18 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.86
LogP ≤ 54.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[4-[3-(dimethylamino)propylamino]-6-(trifluoromethyl)pyrimidin-2-yl]-3-(4-methylphenyl)urea
CID 159714745
1-(3,4-dichlorophenyl)-3-[4-[3-(dimethylamino)propylamino]-5-fluoro-6-(trifluoromethyl)pyrimidin-2-yl]urea
CID 155451223
1-(4-chloro-6-methylpyrimidin-2-yl)-3-(3-methylphenyl)urea;1-[4-[3-(dimethylamino)propylamino]-6-methylpyrimidin-2-yl]-3-(3-methylphenyl)urea
CID 158693336
1-(3-chloro-4-methylphenyl)-3-[4-cyclopropyl-6-[3-(dimethylamino)propylamino]pyrimidin-2-yl]urea;1-(3-chloro-4-methylphenyl)-3-[4-cyclopropyl-6-(hydroxyamino)pyrimidin-2-yl]urea;1-(3-chloro-4-methylphenyl)-3-[4-cyclopropyl-6-[3-(methylamino)propylamino]pyrimidin-2-yl]urea;1-[4-cyclopropyl-6-[3-(dimethylamino)propylamino]pyrimidin-2-yl]-3-[4-(1,1-difluoroethoxy)phenyl]urea;1-[4-cyclopropyl-6-(hydroxyamino)pyrimidin-2-yl]-3-[4-(1,1-difluoroethoxy)phenyl]urea;1-[4-cyclopropyl-6-[3-(methylamino)propylamino]pyrimidin-2-yl]-3-[4-(1,1-difluoroethoxy)phenyl]urea;1-[4-(1,1-difluoroethoxy)phenyl]-3-[4-(hydroxyamino)-6-propan-2-ylpyrimidin-2-yl]urea;1-[4-(1,1-difluoroethoxy)phenyl]-3-[4-[3-(methylamino)propylamino]-6-propan-2-ylpyrimidin-2-yl]urea
CID 160817650
1-[4-[3-(dimethylamino)propylamino]-6-propan-2-ylpyrimidin-2-yl]-3-[4-(trifluoromethoxy)phenyl]urea
CID 134297558
1-(3-chloro-4-methylphenyl)-3-[4-cyclopropyl-6-[3-(methylamino)propylamino]pyrimidin-2-yl]urea
CID 160817652
1-[4-[3-(dimethylamino)propylamino]-6-methylpyrimidin-2-yl]-3-(3-methoxyphenyl)urea
CID 122507226
N-(3-chloro-4-methylphenyl)-2-[3-(dimethylamino)propylamino]pyrimidine-5-carboxamide
CID 109253577
N-(3-chloro-4-methylphenyl)-5-[3-(dimethylamino)propylamino]pyridine-3-carboxamide
CID 109229990
2-N-(3-chloro-4-methylphenyl)-4-N-[3-(dimethylamino)propyl]-6-phenylpyrimidine-2,4-diamine
CID 112936136
N-(3-chloro-4-methylphenyl)-2-[3-(dimethylamino)propylamino]acetamide
CID 108995126
N'-(3-chloro-4-methylphenyl)-N-[3-(dimethylamino)propyl]oxamide
CID 7585404

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-4-methylphenyl)-3-[4-[3-(dimethylamino)propylamino]-6-(trifluoromethyl)pyrimidin-2-yl]urea?
The IUPAC name of 1-(3-chloro-4-methylphenyl)-3-[4-[3-(dimethylamino)propylamino]-6-(trifluoromethyl)pyrimidin-2-yl]urea (CID 159714746) is 1-(3-chloro-4-methylphenyl)-3-[4-[3-(dimethylamino)propylamino]-6-(trifluoromethyl)pyrimidin-2-yl]urea.
What is the SMILES notation for 1-(3-chloro-4-methylphenyl)-3-[4-[3-(dimethylamino)propylamino]-6-(trifluoromethyl)pyrimidin-2-yl]urea?
The canonical SMILES for 1-(3-chloro-4-methylphenyl)-3-[4-[3-(dimethylamino)propylamino]-6-(trifluoromethyl)pyrimidin-2-yl]urea is Cc1ccc(NC(=O)Nc2nc(NCCCN(C)C)cc(C(F)(F)F)n2)cc1Cl.
What is the InChIKey of 1-(3-chloro-4-methylphenyl)-3-[4-[3-(dimethylamino)propylamino]-6-(trifluoromethyl)pyrimidin-2-yl]urea?
The InChIKey is BYXFDYSLKVRANT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22ClF3N6O/c1-11-5-6-12(9-13(11)19)24-17(29)27-16-25-14(18(20,21)22)10-15(26-16)23-7-4-8-28(2)3/h5-6,9-10H,4,7-8H2,1-3H3,(H3,23,24,25,26,27,29).
What are the key properties of 1-(3-chloro-4-methylphenyl)-3-[4-[3-(dimethylamino)propylamino]-6-(trifluoromethyl)pyrimidin-2-yl]urea?
1-(3-chloro-4-methylphenyl)-3-[4-[3-(dimethylamino)propylamino]-6-(trifluoromethyl)pyrimidin-2-yl]urea has a molecular weight of 430.86 g/mol, XLogP of 4.46, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-4-methylphenyl)-3-[4-[3-(dimethylamino)propylamino]-6-(trifluoromethyl)pyrimidin-2-yl]urea is sourced from PubChem (CID 159714746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).