N-[2-[[6-(2-acetamidoethylamino)-2-phenylpyrimidin-4-yl]amino]ethyl]-4-(trifluoromethyl)cyclohexane-1-carboxamide

C24H31F3N6O2 — CID 22378910

IUPACN-[2-[[6-(2-acetamidoethylamino)-2-phenylpyrimidin-4-yl]amino]ethyl]-4-(trifluoromethyl)cyclohexane-1-carboxamide
SMILESCC(=O)NCCNc1cc(NCCNC(=O)C2CCC(C(F)(F)F)CC2)nc(-c2ccccc2)n1
InChIInChI=1S/C24H31F3N6O2/c1-16(34)28-11-12-29-20-15-21(33-22(32-20)17-5-3-2-4-6-17)30-13-14-31-23(35)18-7-9-19(10-8-18)24(25,26)27/h2-6,15,18-19H,7-14H2,1H3,(H,28,34)(H,31,35)(H2,29,30,32,33)
InChIKeyOYLICOBGNNGBLK-UHFFFAOYSA-N
MW492.55 g/mol
LogP3.59
Rot. Bonds10

About N-[2-[[6-(2-acetamidoethylamino)-2-phenylpyrimidin-4-yl]amino]ethyl]-4-(trifluoromethyl)cyclohexane-1-carboxamide

N-[2-[[6-(2-acetamidoethylamino)-2-phenylpyrimidin-4-yl]amino]ethyl]-4-(trifluoromethyl)cyclohexane-1-carboxamide (PubChem CID 22378910) has the molecular formula C24H31F3N6O2 and a molecular weight of 492.55 g/mol. Its IUPAC name is N-[2-[[6-(2-acetamidoethylamino)-2-phenylpyrimidin-4-yl]amino]ethyl]-4-(trifluoromethyl)cyclohexane-1-carboxamide.

Molecular Properties

Compound NameN-[2-[[6-(2-acetamidoethylamino)-2-phenylpyrimidin-4-yl]amino]ethyl]-4-(trifluoromethyl)cyclohexane-1-carboxamide
PubChem CID22378910
Molecular FormulaC24H31F3N6O2
Molecular Weight492.55 g/mol
Exact Mass492.25
IUPAC NameN-[2-[[6-(2-acetamidoethylamino)-2-phenylpyrimidin-4-yl]amino]ethyl]-4-(trifluoromethyl)cyclohexane-1-carboxamide
SMILESCC(=O)NCCNc1cc(NCCNC(=O)C2CCC(C(F)(F)F)CC2)nc(-c2ccccc2)n1
InChIInChI=1S/C24H31F3N6O2/c1-16(34)28-11-12-29-20-15-21(33-22(32-20)17-5-3-2-4-6-17)30-13-14-31-23(35)18-7-9-19(10-8-18)24(25,26)27/h2-6,15,18-19H,7-14H2,1H3,(H,28,34)(H,31,35)(H2,29,30,32,33)
InChIKeyOYLICOBGNNGBLK-UHFFFAOYSA-N
XLogP3.59
TPSA108.04 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.55
LogP ≤ 53.59
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 N-[2-[[6-(2-acetamidoethylamino)-2-phenylpyrimidin-4-yl]amino]ethyl]-4-(trifluoromethyl)cyclohexane-1-carboxamide?
The IUPAC name of N-[2-[[6-(2-acetamidoethylamino)-2-phenylpyrimidin-4-yl]amino]ethyl]-4-(trifluoromethyl)cyclohexane-1-carboxamide (CID 22378910) is N-[2-[[6-(2-acetamidoethylamino)-2-phenylpyrimidin-4-yl]amino]ethyl]-4-(trifluoromethyl)cyclohexane-1-carboxamide.
What is the SMILES notation for N-[2-[[6-(2-acetamidoethylamino)-2-phenylpyrimidin-4-yl]amino]ethyl]-4-(trifluoromethyl)cyclohexane-1-carboxamide?
The canonical SMILES for N-[2-[[6-(2-acetamidoethylamino)-2-phenylpyrimidin-4-yl]amino]ethyl]-4-(trifluoromethyl)cyclohexane-1-carboxamide is CC(=O)NCCNc1cc(NCCNC(=O)C2CCC(C(F)(F)F)CC2)nc(-c2ccccc2)n1.
What is the InChIKey of N-[2-[[6-(2-acetamidoethylamino)-2-phenylpyrimidin-4-yl]amino]ethyl]-4-(trifluoromethyl)cyclohexane-1-carboxamide?
The InChIKey is OYLICOBGNNGBLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31F3N6O2/c1-16(34)28-11-12-29-20-15-21(33-22(32-20)17-5-3-2-4-6-17)30-13-14-31-23(35)18-7-9-19(10-8-18)24(25,26)27/h2-6,15,18-19H,7-14H2,1H3,(H,28,34)(H,31,35)(H2,29,30,32,33).
What are the key properties of N-[2-[[6-(2-acetamidoethylamino)-2-phenylpyrimidin-4-yl]amino]ethyl]-4-(trifluoromethyl)cyclohexane-1-carboxamide?
N-[2-[[6-(2-acetamidoethylamino)-2-phenylpyrimidin-4-yl]amino]ethyl]-4-(trifluoromethyl)cyclohexane-1-carboxamide has a molecular weight of 492.55 g/mol, XLogP of 3.59, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[6-(2-acetamidoethylamino)-2-phenylpyrimidin-4-yl]amino]ethyl]-4-(trifluoromethyl)cyclohexane-1-carboxamide is sourced from PubChem (CID 22378910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).