1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[2-[(2-methyl-6-pyrrolidin-1-ylpyrimidin-4-yl)amino]ethyl]urea

C19H22ClF3N6O — CID 121074995

IUPAC1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[2-[(2-methyl-6-pyrrolidin-1-ylpyrimidin-4-yl)amino]ethyl]urea
SMILESCc1nc(NCCNC(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)cc(N2CCCC2)n1
InChIInChI=1S/C19H22ClF3N6O/c1-12-26-16(11-17(27-12)29-8-2-3-9-29)24-6-7-25-18(30)28-13-4-5-15(20)14(10-13)19(21,22)23/h4-5,10-11H,2-3,6-9H2,1H3,(H,24,26,27)(H2,25,28,30)
InChIKeyMDWHUXDQZVWTJN-UHFFFAOYSA-N
MW442.87 g/mol
LogP4.29
Rot. Bonds6

About 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[2-[(2-methyl-6-pyrrolidin-1-ylpyrimidin-4-yl)amino]ethyl]urea

1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[2-[(2-methyl-6-pyrrolidin-1-ylpyrimidin-4-yl)amino]ethyl]urea (PubChem CID 121074995) has the molecular formula C19H22ClF3N6O and a molecular weight of 442.87 g/mol. Its IUPAC name is 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[2-[(2-methyl-6-pyrrolidin-1-ylpyrimidin-4-yl)amino]ethyl]urea.

Molecular Properties

Compound Name1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[2-[(2-methyl-6-pyrrolidin-1-ylpyrimidin-4-yl)amino]ethyl]urea
PubChem CID121074995
Molecular FormulaC19H22ClF3N6O
Molecular Weight442.87 g/mol
Exact Mass442.15
IUPAC Name1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[2-[(2-methyl-6-pyrrolidin-1-ylpyrimidin-4-yl)amino]ethyl]urea
SMILESCc1nc(NCCNC(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)cc(N2CCCC2)n1
InChIInChI=1S/C19H22ClF3N6O/c1-12-26-16(11-17(27-12)29-8-2-3-9-29)24-6-7-25-18(30)28-13-4-5-15(20)14(10-13)19(21,22)23/h4-5,10-11H,2-3,6-9H2,1H3,(H,24,26,27)(H2,25,28,30)
InChIKeyMDWHUXDQZVWTJN-UHFFFAOYSA-N
XLogP4.29
TPSA82.18 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.87
LogP ≤ 54.29
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-chloro-3-(trifluoromethyl)phenyl]-3-[2-[(6-morpholin-4-ylpyrimidin-4-yl)amino]ethyl]urea
CID 122327846
1-(3-methylphenyl)-3-[2-[(2-methyl-6-pyrrolidin-1-ylpyrimidin-4-yl)amino]ethyl]urea
CID 50945080
1-(4-methoxyphenyl)-3-[2-[(2-methyl-6-pyrrolidin-1-ylpyrimidin-4-yl)amino]ethyl]urea
CID 50944516
1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[2-[[2-methyl-6-(pyridin-2-ylamino)pyrimidin-4-yl]amino]ethyl]urea
CID 122315010
1-(1,3-benzodioxol-5-yl)-3-[2-[(2-methyl-6-pyrrolidin-1-ylpyrimidin-4-yl)amino]ethyl]urea
CID 121074987
1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[2-[[6-(2-methylimidazol-1-yl)pyrimidin-4-yl]amino]ethyl]urea
CID 121074231
1-(4-chlorophenyl)-3-[2-[(2-methyl-6-morpholin-4-ylpyrimidin-4-yl)amino]ethyl]urea
CID 121074997
1-[3,5-bis(trifluoromethyl)phenyl]-3-[2-[(2-methyl-6-morpholin-4-ylpyrimidin-4-yl)amino]ethyl]urea
CID 122294072
2-[4-[6-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]anilino]-2-methylpyrimidin-4-yl]piperazin-1-yl]ethyl acetate
CID 150989100
1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[(4-piperidin-1-ylpyrimidin-2-yl)methyl]urea
CID 91966682
N-[2-[(2-methyl-6-piperidin-1-ylpyrimidin-4-yl)amino]ethyl]-4-(trifluoromethyl)benzamide
CID 122326277
1-(2-methylphenyl)-3-[2-[(2-methyl-6-piperidin-1-ylpyrimidin-4-yl)amino]ethyl]urea
CID 122326346

Frequently Asked Questions

What is the IUPAC name of 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[2-[(2-methyl-6-pyrrolidin-1-ylpyrimidin-4-yl)amino]ethyl]urea?
The IUPAC name of 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[2-[(2-methyl-6-pyrrolidin-1-ylpyrimidin-4-yl)amino]ethyl]urea (CID 121074995) is 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[2-[(2-methyl-6-pyrrolidin-1-ylpyrimidin-4-yl)amino]ethyl]urea.
What is the SMILES notation for 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[2-[(2-methyl-6-pyrrolidin-1-ylpyrimidin-4-yl)amino]ethyl]urea?
The canonical SMILES for 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[2-[(2-methyl-6-pyrrolidin-1-ylpyrimidin-4-yl)amino]ethyl]urea is Cc1nc(NCCNC(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)cc(N2CCCC2)n1.
What is the InChIKey of 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[2-[(2-methyl-6-pyrrolidin-1-ylpyrimidin-4-yl)amino]ethyl]urea?
The InChIKey is MDWHUXDQZVWTJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22ClF3N6O/c1-12-26-16(11-17(27-12)29-8-2-3-9-29)24-6-7-25-18(30)28-13-4-5-15(20)14(10-13)19(21,22)23/h4-5,10-11H,2-3,6-9H2,1H3,(H,24,26,27)(H2,25,28,30).
What are the key properties of 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[2-[(2-methyl-6-pyrrolidin-1-ylpyrimidin-4-yl)amino]ethyl]urea?
1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[2-[(2-methyl-6-pyrrolidin-1-ylpyrimidin-4-yl)amino]ethyl]urea has a molecular weight of 442.87 g/mol, XLogP of 4.29, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[2-[(2-methyl-6-pyrrolidin-1-ylpyrimidin-4-yl)amino]ethyl]urea is sourced from PubChem (CID 121074995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).