1-[4-[3-(dimethylamino)propylamino]-5-fluoro-6-(trifluoromethyl)pyrimidin-2-yl]-3-[4-(trifluoromethoxy)phenyl]urea

C18H19F7N6O2 — CID 155451221

IUPAC1-[4-[3-(dimethylamino)propylamino]-5-fluoro-6-(trifluoromethyl)pyrimidin-2-yl]-3-[4-(trifluoromethoxy)phenyl]urea
SMILESCN(C)CCCNc1nc(NC(=O)Nc2ccc(OC(F)(F)F)cc2)nc(C(F)(F)F)c1F
InChIInChI=1S/C18H19F7N6O2/c1-31(2)9-3-8-26-14-12(19)13(17(20,21)22)28-15(29-14)30-16(32)27-10-4-6-11(7-5-10)33-18(23,24)25/h4-7H,3,8-9H2,1-2H3,(H3,26,27,28,29,30,32)
InChIKeyCOYOEWGJUNRCGC-UHFFFAOYSA-N
MW484.38 g/mol
LogP4.54
Rot. Bonds8

About 1-[4-[3-(dimethylamino)propylamino]-5-fluoro-6-(trifluoromethyl)pyrimidin-2-yl]-3-[4-(trifluoromethoxy)phenyl]urea

1-[4-[3-(dimethylamino)propylamino]-5-fluoro-6-(trifluoromethyl)pyrimidin-2-yl]-3-[4-(trifluoromethoxy)phenyl]urea (PubChem CID 155451221) has the molecular formula C18H19F7N6O2 and a molecular weight of 484.38 g/mol. Its IUPAC name is 1-[4-[3-(dimethylamino)propylamino]-5-fluoro-6-(trifluoromethyl)pyrimidin-2-yl]-3-[4-(trifluoromethoxy)phenyl]urea.

Molecular Properties

Compound Name1-[4-[3-(dimethylamino)propylamino]-5-fluoro-6-(trifluoromethyl)pyrimidin-2-yl]-3-[4-(trifluoromethoxy)phenyl]urea
PubChem CID155451221
Molecular FormulaC18H19F7N6O2
Molecular Weight484.38 g/mol
Exact Mass484.15
IUPAC Name1-[4-[3-(dimethylamino)propylamino]-5-fluoro-6-(trifluoromethyl)pyrimidin-2-yl]-3-[4-(trifluoromethoxy)phenyl]urea
SMILESCN(C)CCCNc1nc(NC(=O)Nc2ccc(OC(F)(F)F)cc2)nc(C(F)(F)F)c1F
InChIInChI=1S/C18H19F7N6O2/c1-31(2)9-3-8-26-14-12(19)13(17(20,21)22)28-15(29-14)30-16(32)27-10-4-6-11(7-5-10)33-18(23,24)25/h4-7H,3,8-9H2,1-2H3,(H3,26,27,28,29,30,32)
InChIKeyCOYOEWGJUNRCGC-UHFFFAOYSA-N
XLogP4.54
TPSA91.41 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.38
LogP ≤ 54.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-(3,4-dichlorophenyl)-3-[4-[3-(dimethylamino)propylamino]-5-fluoro-6-(trifluoromethyl)pyrimidin-2-yl]urea
CID 155451223
1-[4-[3-(dimethylamino)propylamino]pyrimidin-2-yl]-3-[4-(trifluoromethoxy)phenyl]urea
CID 134284696
1-[4-[3-(dimethylamino)propylamino]-6-propan-2-ylpyrimidin-2-yl]-3-[4-(trifluoromethoxy)phenyl]urea
CID 134297558
1-[4-[3-(dimethylamino)propylamino]-6-(trifluoromethyl)pyrimidin-2-yl]-3-(4-methylphenyl)urea
CID 159714745
1-[4-amino-5-fluoro-6-(trifluoromethyl)pyrimidin-2-yl]-3-(3-methylisoquinolin-6-yl)urea;1-[4-amino-6-(trifluoromethyl)pyrimidin-2-yl]-3-(3-methylisoquinolin-6-yl)urea;1-[4-[3-(dimethylamino)propylamino]-5-fluoro-6-(trifluoromethyl)pyrimidin-2-yl]-3-(3-methylisoquinolin-6-yl)urea;1-[4-[3-(dimethylamino)propylamino]-6-(trifluoromethyl)pyrimidin-2-yl]-3-(3-methylisoquinolin-6-yl)urea;1-[4-(hydroxyamino)-6-(trifluoromethyl)pyrimidin-2-yl]-3-(3-methylisoquinolin-6-yl)urea;1-[4-(methoxyamino)-6-(trifluoromethyl)pyrimidin-2-yl]-3-(3-methylisoquinolin-6-yl)urea
CID 159020278
1-(3-chloroisoquinolin-6-yl)-3-[4-[3-(dimethylamino)propylamino]-5-fluoro-6-methylpyrimidin-2-yl]urea
CID 155451217
1-[4-(hydroxyamino)-6-(trifluoromethyl)pyrimidin-2-yl]-3-[4-(trifluoromethoxy)phenyl]urea
CID 155451100
1-(3-chloro-4-methylphenyl)-3-[4-[3-(dimethylamino)propylamino]-6-(trifluoromethyl)pyrimidin-2-yl]urea
CID 159714746
1-(4-amino-6-methylpyrimidin-2-yl)-3-[4-(trifluoromethoxy)phenyl]urea;methane
CID 157489209
1-[4-(hydroxyamino)-6-methylpyrimidin-2-yl]-3-[4-(trifluoromethoxy)phenyl]urea
CID 134284785
3-[[6-propan-2-yl-2-[[4-(trifluoromethoxy)phenyl]carbamoylamino]pyrimidin-4-yl]amino]propyl N-methylcarbamate
CID 134284605
1-[2-(dimethylamino)-4,6-dimethylpyrimidin-5-yl]-3-[4-(trifluoromethoxy)phenyl]urea
CID 122356200

Frequently Asked Questions

What is the IUPAC name of 1-[4-[3-(dimethylamino)propylamino]-5-fluoro-6-(trifluoromethyl)pyrimidin-2-yl]-3-[4-(trifluoromethoxy)phenyl]urea?
The IUPAC name of 1-[4-[3-(dimethylamino)propylamino]-5-fluoro-6-(trifluoromethyl)pyrimidin-2-yl]-3-[4-(trifluoromethoxy)phenyl]urea (CID 155451221) is 1-[4-[3-(dimethylamino)propylamino]-5-fluoro-6-(trifluoromethyl)pyrimidin-2-yl]-3-[4-(trifluoromethoxy)phenyl]urea.
What is the SMILES notation for 1-[4-[3-(dimethylamino)propylamino]-5-fluoro-6-(trifluoromethyl)pyrimidin-2-yl]-3-[4-(trifluoromethoxy)phenyl]urea?
The canonical SMILES for 1-[4-[3-(dimethylamino)propylamino]-5-fluoro-6-(trifluoromethyl)pyrimidin-2-yl]-3-[4-(trifluoromethoxy)phenyl]urea is CN(C)CCCNc1nc(NC(=O)Nc2ccc(OC(F)(F)F)cc2)nc(C(F)(F)F)c1F.
What is the InChIKey of 1-[4-[3-(dimethylamino)propylamino]-5-fluoro-6-(trifluoromethyl)pyrimidin-2-yl]-3-[4-(trifluoromethoxy)phenyl]urea?
The InChIKey is COYOEWGJUNRCGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19F7N6O2/c1-31(2)9-3-8-26-14-12(19)13(17(20,21)22)28-15(29-14)30-16(32)27-10-4-6-11(7-5-10)33-18(23,24)25/h4-7H,3,8-9H2,1-2H3,(H3,26,27,28,29,30,32).
What are the key properties of 1-[4-[3-(dimethylamino)propylamino]-5-fluoro-6-(trifluoromethyl)pyrimidin-2-yl]-3-[4-(trifluoromethoxy)phenyl]urea?
1-[4-[3-(dimethylamino)propylamino]-5-fluoro-6-(trifluoromethyl)pyrimidin-2-yl]-3-[4-(trifluoromethoxy)phenyl]urea has a molecular weight of 484.38 g/mol, XLogP of 4.54, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[3-(dimethylamino)propylamino]-5-fluoro-6-(trifluoromethyl)pyrimidin-2-yl]-3-[4-(trifluoromethoxy)phenyl]urea is sourced from PubChem (CID 155451221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).