2-(butylamino)-4-[(4-hydroxycyclohexyl)amino]-N-[4-(trifluoromethyl)phenyl]pyrimidine-5-carboxamide

C22H28F3N5O2 — CID 72793333

IUPAC2-(butylamino)-4-[(4-hydroxycyclohexyl)amino]-N-[4-(trifluoromethyl)phenyl]pyrimidine-5-carboxamide
SMILESCCCCNc1ncc(C(=O)Nc2ccc(C(F)(F)F)cc2)c(NC2CCC(O)CC2)n1
InChIInChI=1S/C22H28F3N5O2/c1-2-3-12-26-21-27-13-18(19(30-21)28-15-8-10-17(31)11-9-15)20(32)29-16-6-4-14(5-7-16)22(23,24)25/h4-7,13,15,17,31H,2-3,8-12H2,1H3,(H,29,32)(H2,26,27,28,30)
InChIKeyFDBSFRHJILHTNZ-UHFFFAOYSA-N
MW451.49 g/mol
LogP4.68
Rot. Bonds8

About 2-(butylamino)-4-[(4-hydroxycyclohexyl)amino]-N-[4-(trifluoromethyl)phenyl]pyrimidine-5-carboxamide

2-(butylamino)-4-[(4-hydroxycyclohexyl)amino]-N-[4-(trifluoromethyl)phenyl]pyrimidine-5-carboxamide (PubChem CID 72793333) has the molecular formula C22H28F3N5O2 and a molecular weight of 451.49 g/mol. Its IUPAC name is 2-(butylamino)-4-[(4-hydroxycyclohexyl)amino]-N-[4-(trifluoromethyl)phenyl]pyrimidine-5-carboxamide.

Molecular Properties

Compound Name2-(butylamino)-4-[(4-hydroxycyclohexyl)amino]-N-[4-(trifluoromethyl)phenyl]pyrimidine-5-carboxamide
PubChem CID72793333
Molecular FormulaC22H28F3N5O2
Molecular Weight451.49 g/mol
Exact Mass451.22
IUPAC Name2-(butylamino)-4-[(4-hydroxycyclohexyl)amino]-N-[4-(trifluoromethyl)phenyl]pyrimidine-5-carboxamide
SMILESCCCCNc1ncc(C(=O)Nc2ccc(C(F)(F)F)cc2)c(NC2CCC(O)CC2)n1
InChIInChI=1S/C22H28F3N5O2/c1-2-3-12-26-21-27-13-18(19(30-21)28-15-8-10-17(31)11-9-15)20(32)29-16-6-4-14(5-7-16)22(23,24)25/h4-7,13,15,17,31H,2-3,8-12H2,1H3,(H,29,32)(H2,26,27,28,30)
InChIKeyFDBSFRHJILHTNZ-UHFFFAOYSA-N
XLogP4.68
TPSA99.17 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.49
LogP ≤ 54.68
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(butylamino)-4-[(4-hydroxycyclohexyl)amino]-N-[4-(trifluoromethyl)phenyl]pyrimidine-5-carboxamide?
The IUPAC name of 2-(butylamino)-4-[(4-hydroxycyclohexyl)amino]-N-[4-(trifluoromethyl)phenyl]pyrimidine-5-carboxamide (CID 72793333) is 2-(butylamino)-4-[(4-hydroxycyclohexyl)amino]-N-[4-(trifluoromethyl)phenyl]pyrimidine-5-carboxamide.
What is the SMILES notation for 2-(butylamino)-4-[(4-hydroxycyclohexyl)amino]-N-[4-(trifluoromethyl)phenyl]pyrimidine-5-carboxamide?
The canonical SMILES for 2-(butylamino)-4-[(4-hydroxycyclohexyl)amino]-N-[4-(trifluoromethyl)phenyl]pyrimidine-5-carboxamide is CCCCNc1ncc(C(=O)Nc2ccc(C(F)(F)F)cc2)c(NC2CCC(O)CC2)n1.
What is the InChIKey of 2-(butylamino)-4-[(4-hydroxycyclohexyl)amino]-N-[4-(trifluoromethyl)phenyl]pyrimidine-5-carboxamide?
The InChIKey is FDBSFRHJILHTNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28F3N5O2/c1-2-3-12-26-21-27-13-18(19(30-21)28-15-8-10-17(31)11-9-15)20(32)29-16-6-4-14(5-7-16)22(23,24)25/h4-7,13,15,17,31H,2-3,8-12H2,1H3,(H,29,32)(H2,26,27,28,30).
What are the key properties of 2-(butylamino)-4-[(4-hydroxycyclohexyl)amino]-N-[4-(trifluoromethyl)phenyl]pyrimidine-5-carboxamide?
2-(butylamino)-4-[(4-hydroxycyclohexyl)amino]-N-[4-(trifluoromethyl)phenyl]pyrimidine-5-carboxamide has a molecular weight of 451.49 g/mol, XLogP of 4.68, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(butylamino)-4-[(4-hydroxycyclohexyl)amino]-N-[4-(trifluoromethyl)phenyl]pyrimidine-5-carboxamide is sourced from PubChem (CID 72793333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).