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

C17H21F3N6O2 — CID 134284696

IUPAC1-[4-[3-(dimethylamino)propylamino]pyrimidin-2-yl]-3-[4-(trifluoromethoxy)phenyl]urea
SMILESCN(C)CCCNc1ccnc(NC(=O)Nc2ccc(OC(F)(F)F)cc2)n1
InChIInChI=1S/C17H21F3N6O2/c1-26(2)11-3-9-21-14-8-10-22-15(24-14)25-16(27)23-12-4-6-13(7-5-12)28-17(18,19)20/h4-8,10H,3,9,11H2,1-2H3,(H3,21,22,23,24,25,27)
InChIKeyIZNBAIDHGJTRKG-UHFFFAOYSA-N
MW398.39 g/mol
LogP3.38
Rot. Bonds8

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

1-[4-[3-(dimethylamino)propylamino]pyrimidin-2-yl]-3-[4-(trifluoromethoxy)phenyl]urea (PubChem CID 134284696) has the molecular formula C17H21F3N6O2 and a molecular weight of 398.39 g/mol. Its IUPAC name is 1-[4-[3-(dimethylamino)propylamino]pyrimidin-2-yl]-3-[4-(trifluoromethoxy)phenyl]urea.

Molecular Properties

Compound Name1-[4-[3-(dimethylamino)propylamino]pyrimidin-2-yl]-3-[4-(trifluoromethoxy)phenyl]urea
PubChem CID134284696
Molecular FormulaC17H21F3N6O2
Molecular Weight398.39 g/mol
Exact Mass398.17
IUPAC Name1-[4-[3-(dimethylamino)propylamino]pyrimidin-2-yl]-3-[4-(trifluoromethoxy)phenyl]urea
SMILESCN(C)CCCNc1ccnc(NC(=O)Nc2ccc(OC(F)(F)F)cc2)n1
InChIInChI=1S/C17H21F3N6O2/c1-26(2)11-3-9-21-14-8-10-22-15(24-14)25-16(27)23-12-4-6-13(7-5-12)28-17(18,19)20/h4-8,10H,3,9,11H2,1-2H3,(H3,21,22,23,24,25,27)
InChIKeyIZNBAIDHGJTRKG-UHFFFAOYSA-N
XLogP3.38
TPSA91.41 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.39
LogP ≤ 53.38
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-[4-[3-(dimethylamino)propylamino]-6-propan-2-ylpyrimidin-2-yl]-3-[4-(trifluoromethoxy)phenyl]urea
CID 134297558
1-[4-[3-(dimethylamino)propylamino]-5-fluoro-6-(trifluoromethyl)pyrimidin-2-yl]-3-[4-(trifluoromethoxy)phenyl]urea
CID 155451221
1-[4-[3-(dimethylamino)propylamino]-6-(trifluoromethyl)pyrimidin-2-yl]-3-(4-methylphenyl)urea
CID 159714745
N-[4-[[2-[3-(dimethylamino)propylamino]pyrimidin-4-yl]amino]phenyl]acetamide
CID 112887854
4-N-[3-(dimethylamino)propyl]-2-N-(4-phenoxyphenyl)pyrimidine-2,4-diamine
CID 112887704
1-[4-[[4-[3-(dimethylamino)propylamino]pyrimidin-2-yl]amino]phenyl]ethanone
CID 112887688
3-[[6-propan-2-yl-2-[[4-(trifluoromethoxy)phenyl]carbamoylamino]pyrimidin-4-yl]amino]propyl N-methylcarbamate
CID 134284605
4-N-[3-(dimethylamino)propyl]-2-N-(4-ethylphenyl)pyrimidine-2,4-diamine
CID 112887656
4-N-[3-(dimethylamino)propyl]-2-N-(4-methylphenyl)pyrimidine-2,4-diamine
CID 23653485
1-(3-chloro-4-methylphenyl)-3-[4-[3-(dimethylamino)propylamino]-6-(trifluoromethyl)pyrimidin-2-yl]urea
CID 159714746
N-(2-hydrazinylpyrimidin-4-yl)-N',N'-dimethylbutane-1,4-diamine
CID 80908527
1-[4-(hydroxyamino)-6-(trifluoromethyl)pyrimidin-2-yl]-3-[4-(trifluoromethoxy)phenyl]urea
CID 155451100

Frequently Asked Questions

What is the IUPAC name of 1-[4-[3-(dimethylamino)propylamino]pyrimidin-2-yl]-3-[4-(trifluoromethoxy)phenyl]urea?
The IUPAC name of 1-[4-[3-(dimethylamino)propylamino]pyrimidin-2-yl]-3-[4-(trifluoromethoxy)phenyl]urea (CID 134284696) is 1-[4-[3-(dimethylamino)propylamino]pyrimidin-2-yl]-3-[4-(trifluoromethoxy)phenyl]urea.
What is the SMILES notation for 1-[4-[3-(dimethylamino)propylamino]pyrimidin-2-yl]-3-[4-(trifluoromethoxy)phenyl]urea?
The canonical SMILES for 1-[4-[3-(dimethylamino)propylamino]pyrimidin-2-yl]-3-[4-(trifluoromethoxy)phenyl]urea is CN(C)CCCNc1ccnc(NC(=O)Nc2ccc(OC(F)(F)F)cc2)n1.
What is the InChIKey of 1-[4-[3-(dimethylamino)propylamino]pyrimidin-2-yl]-3-[4-(trifluoromethoxy)phenyl]urea?
The InChIKey is IZNBAIDHGJTRKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21F3N6O2/c1-26(2)11-3-9-21-14-8-10-22-15(24-14)25-16(27)23-12-4-6-13(7-5-12)28-17(18,19)20/h4-8,10H,3,9,11H2,1-2H3,(H3,21,22,23,24,25,27).
What are the key properties of 1-[4-[3-(dimethylamino)propylamino]pyrimidin-2-yl]-3-[4-(trifluoromethoxy)phenyl]urea?
1-[4-[3-(dimethylamino)propylamino]pyrimidin-2-yl]-3-[4-(trifluoromethoxy)phenyl]urea has a molecular weight of 398.39 g/mol, XLogP of 3.38, 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]pyrimidin-2-yl]-3-[4-(trifluoromethoxy)phenyl]urea is sourced from PubChem (CID 134284696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).