1-[4-[3-(dimethylamino)propylamino]-6-propan-2-ylpyrimidin-2-yl]-3-[4-(trifluoromethoxy)phenyl]urea

C20H27F3N6O2 — CID 134297558

IUPAC1-[4-[3-(dimethylamino)propylamino]-6-propan-2-ylpyrimidin-2-yl]-3-[4-(trifluoromethoxy)phenyl]urea
SMILESCC(C)c1cc(NCCCN(C)C)nc(NC(=O)Nc2ccc(OC(F)(F)F)cc2)n1
InChIInChI=1S/C20H27F3N6O2/c1-13(2)16-12-17(24-10-5-11-29(3)4)27-18(26-16)28-19(30)25-14-6-8-15(9-7-14)31-20(21,22)23/h6-9,12-13H,5,10-11H2,1-4H3,(H3,24,25,26,27,28,30)
InChIKeySVLQCMYFWUAVJP-UHFFFAOYSA-N
MW440.47 g/mol
LogP4.51
Rot. Bonds9

About 1-[4-[3-(dimethylamino)propylamino]-6-propan-2-ylpyrimidin-2-yl]-3-[4-(trifluoromethoxy)phenyl]urea

1-[4-[3-(dimethylamino)propylamino]-6-propan-2-ylpyrimidin-2-yl]-3-[4-(trifluoromethoxy)phenyl]urea (PubChem CID 134297558) has the molecular formula C20H27F3N6O2 and a molecular weight of 440.47 g/mol. Its IUPAC name is 1-[4-[3-(dimethylamino)propylamino]-6-propan-2-ylpyrimidin-2-yl]-3-[4-(trifluoromethoxy)phenyl]urea.

Molecular Properties

Compound Name1-[4-[3-(dimethylamino)propylamino]-6-propan-2-ylpyrimidin-2-yl]-3-[4-(trifluoromethoxy)phenyl]urea
PubChem CID134297558
Molecular FormulaC20H27F3N6O2
Molecular Weight440.47 g/mol
Exact Mass440.21
IUPAC Name1-[4-[3-(dimethylamino)propylamino]-6-propan-2-ylpyrimidin-2-yl]-3-[4-(trifluoromethoxy)phenyl]urea
SMILESCC(C)c1cc(NCCCN(C)C)nc(NC(=O)Nc2ccc(OC(F)(F)F)cc2)n1
InChIInChI=1S/C20H27F3N6O2/c1-13(2)16-12-17(24-10-5-11-29(3)4)27-18(26-16)28-19(30)25-14-6-8-15(9-7-14)31-20(21,22)23/h6-9,12-13H,5,10-11H2,1-4H3,(H3,24,25,26,27,28,30)
InChIKeySVLQCMYFWUAVJP-UHFFFAOYSA-N
XLogP4.51
TPSA91.41 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.47
LogP ≤ 54.51
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

3-[[6-propan-2-yl-2-[[4-(trifluoromethoxy)phenyl]carbamoylamino]pyrimidin-4-yl]amino]propyl N-methylcarbamate
CID 134284605
1-[4-[3-(dimethylamino)propylamino]pyrimidin-2-yl]-3-[4-(trifluoromethoxy)phenyl]urea
CID 134284696
1-[4-[3-(dimethylamino)propylamino]-5-fluoro-6-(trifluoromethyl)pyrimidin-2-yl]-3-[4-(trifluoromethoxy)phenyl]urea
CID 155451221
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-(trifluoromethyl)pyrimidin-2-yl]-3-(4-methylphenyl)urea
CID 159714745
1-(3-chloro-4-methylphenyl)-3-[4-[3-(dimethylamino)propylamino]-6-(trifluoromethyl)pyrimidin-2-yl]urea
CID 159714746
1-[4-(hydroxyamino)-6-methylpyrimidin-2-yl]-3-[4-(trifluoromethoxy)phenyl]urea
CID 134284785
1-[4-(hydroxyamino)-6-(trifluoromethyl)pyrimidin-2-yl]-3-[4-(trifluoromethoxy)phenyl]urea
CID 155451100
1-[4-[3-(dimethylamino)propylamino]-6-methylpyrimidin-2-yl]-3-(3-methoxyphenyl)urea
CID 122507226
N-[2-(dimethylamino)ethyl]-1-ethyl-3-[[[6-methyl-2-[[4-(trifluoromethoxy)phenyl]carbamoylamino]pyrimidin-4-yl]amino]methyl]pyrrolidine-3-carboxamide
CID 118364672
1-(4-amino-6-methylpyrimidin-2-yl)-3-[4-(trifluoromethoxy)phenyl]urea;methane
CID 157489209
tert-butyl N-methyl-N-[3-[[6-methyl-2-[[3-(trifluoromethyl)phenyl]carbamoylamino]pyrimidin-4-yl]amino]propyl]carbamate
CID 122507335

Frequently Asked Questions

What is the IUPAC name of 1-[4-[3-(dimethylamino)propylamino]-6-propan-2-ylpyrimidin-2-yl]-3-[4-(trifluoromethoxy)phenyl]urea?
The IUPAC name of 1-[4-[3-(dimethylamino)propylamino]-6-propan-2-ylpyrimidin-2-yl]-3-[4-(trifluoromethoxy)phenyl]urea (CID 134297558) is 1-[4-[3-(dimethylamino)propylamino]-6-propan-2-ylpyrimidin-2-yl]-3-[4-(trifluoromethoxy)phenyl]urea.
What is the SMILES notation for 1-[4-[3-(dimethylamino)propylamino]-6-propan-2-ylpyrimidin-2-yl]-3-[4-(trifluoromethoxy)phenyl]urea?
The canonical SMILES for 1-[4-[3-(dimethylamino)propylamino]-6-propan-2-ylpyrimidin-2-yl]-3-[4-(trifluoromethoxy)phenyl]urea is CC(C)c1cc(NCCCN(C)C)nc(NC(=O)Nc2ccc(OC(F)(F)F)cc2)n1.
What is the InChIKey of 1-[4-[3-(dimethylamino)propylamino]-6-propan-2-ylpyrimidin-2-yl]-3-[4-(trifluoromethoxy)phenyl]urea?
The InChIKey is SVLQCMYFWUAVJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27F3N6O2/c1-13(2)16-12-17(24-10-5-11-29(3)4)27-18(26-16)28-19(30)25-14-6-8-15(9-7-14)31-20(21,22)23/h6-9,12-13H,5,10-11H2,1-4H3,(H3,24,25,26,27,28,30).
What are the key properties of 1-[4-[3-(dimethylamino)propylamino]-6-propan-2-ylpyrimidin-2-yl]-3-[4-(trifluoromethoxy)phenyl]urea?
1-[4-[3-(dimethylamino)propylamino]-6-propan-2-ylpyrimidin-2-yl]-3-[4-(trifluoromethoxy)phenyl]urea has a molecular weight of 440.47 g/mol, XLogP of 4.51, 9 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]-6-propan-2-ylpyrimidin-2-yl]-3-[4-(trifluoromethoxy)phenyl]urea is sourced from PubChem (CID 134297558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).