1-[4-[(5-chloro-1-ethylpiperidin-3-yl)amino]-6-methylpyrimidin-2-yl]-3-[3-chloro-4-(trifluoromethyl)phenyl]urea

C20H23Cl2F3N6O — CID 90077080

IUPAC1-[4-[(5-chloro-1-ethylpiperidin-3-yl)amino]-6-methylpyrimidin-2-yl]-3-[3-chloro-4-(trifluoromethyl)phenyl]urea
SMILESCCN1CC(Cl)CC(Nc2cc(C)nc(NC(=O)Nc3ccc(C(F)(F)F)c(Cl)c3)n2)C1
InChIInChI=1S/C20H23Cl2F3N6O/c1-3-31-9-12(21)7-14(10-31)27-17-6-11(2)26-18(29-17)30-19(32)28-13-4-5-15(16(22)8-13)20(23,24)25/h4-6,8,12,14H,3,7,9-10H2,1-2H3,(H3,26,27,28,29,30,32)
InChIKeyQUFDCGGJDZVXSH-UHFFFAOYSA-N
MW491.35 g/mol
LogP5.21
Rot. Bonds5

About 1-[4-[(5-chloro-1-ethylpiperidin-3-yl)amino]-6-methylpyrimidin-2-yl]-3-[3-chloro-4-(trifluoromethyl)phenyl]urea

1-[4-[(5-chloro-1-ethylpiperidin-3-yl)amino]-6-methylpyrimidin-2-yl]-3-[3-chloro-4-(trifluoromethyl)phenyl]urea (PubChem CID 90077080) has the molecular formula C20H23Cl2F3N6O and a molecular weight of 491.35 g/mol. Its IUPAC name is 1-[4-[(5-chloro-1-ethylpiperidin-3-yl)amino]-6-methylpyrimidin-2-yl]-3-[3-chloro-4-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-[4-[(5-chloro-1-ethylpiperidin-3-yl)amino]-6-methylpyrimidin-2-yl]-3-[3-chloro-4-(trifluoromethyl)phenyl]urea
PubChem CID90077080
Molecular FormulaC20H23Cl2F3N6O
Molecular Weight491.35 g/mol
Exact Mass490.13
IUPAC Name1-[4-[(5-chloro-1-ethylpiperidin-3-yl)amino]-6-methylpyrimidin-2-yl]-3-[3-chloro-4-(trifluoromethyl)phenyl]urea
SMILESCCN1CC(Cl)CC(Nc2cc(C)nc(NC(=O)Nc3ccc(C(F)(F)F)c(Cl)c3)n2)C1
InChIInChI=1S/C20H23Cl2F3N6O/c1-3-31-9-12(21)7-14(10-31)27-17-6-11(2)26-18(29-17)30-19(32)28-13-4-5-15(16(22)8-13)20(23,24)25/h4-6,8,12,14H,3,7,9-10H2,1-2H3,(H3,26,27,28,29,30,32)
InChIKeyQUFDCGGJDZVXSH-UHFFFAOYSA-N
XLogP5.21
TPSA82.18 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.35
LogP ≤ 55.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[(5-chloro-1-ethylpiperidin-3-yl)amino]-6-methylpyrimidin-2-yl]-3-[3-chloro-4-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-[4-[(5-chloro-1-ethylpiperidin-3-yl)amino]-6-methylpyrimidin-2-yl]-3-[3-chloro-4-(trifluoromethyl)phenyl]urea (CID 90077080) is 1-[4-[(5-chloro-1-ethylpiperidin-3-yl)amino]-6-methylpyrimidin-2-yl]-3-[3-chloro-4-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-[4-[(5-chloro-1-ethylpiperidin-3-yl)amino]-6-methylpyrimidin-2-yl]-3-[3-chloro-4-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-[4-[(5-chloro-1-ethylpiperidin-3-yl)amino]-6-methylpyrimidin-2-yl]-3-[3-chloro-4-(trifluoromethyl)phenyl]urea is CCN1CC(Cl)CC(Nc2cc(C)nc(NC(=O)Nc3ccc(C(F)(F)F)c(Cl)c3)n2)C1.
What is the InChIKey of 1-[4-[(5-chloro-1-ethylpiperidin-3-yl)amino]-6-methylpyrimidin-2-yl]-3-[3-chloro-4-(trifluoromethyl)phenyl]urea?
The InChIKey is QUFDCGGJDZVXSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23Cl2F3N6O/c1-3-31-9-12(21)7-14(10-31)27-17-6-11(2)26-18(29-17)30-19(32)28-13-4-5-15(16(22)8-13)20(23,24)25/h4-6,8,12,14H,3,7,9-10H2,1-2H3,(H3,26,27,28,29,30,32).
What are the key properties of 1-[4-[(5-chloro-1-ethylpiperidin-3-yl)amino]-6-methylpyrimidin-2-yl]-3-[3-chloro-4-(trifluoromethyl)phenyl]urea?
1-[4-[(5-chloro-1-ethylpiperidin-3-yl)amino]-6-methylpyrimidin-2-yl]-3-[3-chloro-4-(trifluoromethyl)phenyl]urea has a molecular weight of 491.35 g/mol, XLogP of 5.21, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(5-chloro-1-ethylpiperidin-3-yl)amino]-6-methylpyrimidin-2-yl]-3-[3-chloro-4-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 90077080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).