N-ethyl-4-phenyl-N-[1-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]propan-2-yl]pyrimidine-5-carboxamide

C21H21F3N6O — CID 146588644

IUPACN-ethyl-4-phenyl-N-[1-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]propan-2-yl]pyrimidine-5-carboxamide
SMILESCCN(C(=O)c1cncnc1-c1ccccc1)C(C)CNc1ncc(C(F)(F)F)cn1
InChIInChI=1S/C21H21F3N6O/c1-3-30(14(2)9-26-20-27-10-16(11-28-20)21(22,23)24)19(31)17-12-25-13-29-18(17)15-7-5-4-6-8-15/h4-8,10-14H,3,9H2,1-2H3,(H,26,27,28)
InChIKeyLNXKBMAJZUCPKY-UHFFFAOYSA-N
MW430.43 g/mol
LogP3.92
Rot. Bonds7

About N-ethyl-4-phenyl-N-[1-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]propan-2-yl]pyrimidine-5-carboxamide

N-ethyl-4-phenyl-N-[1-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]propan-2-yl]pyrimidine-5-carboxamide (PubChem CID 146588644) has the molecular formula C21H21F3N6O and a molecular weight of 430.43 g/mol. Its IUPAC name is N-ethyl-4-phenyl-N-[1-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]propan-2-yl]pyrimidine-5-carboxamide.

Molecular Properties

Compound NameN-ethyl-4-phenyl-N-[1-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]propan-2-yl]pyrimidine-5-carboxamide
PubChem CID146588644
Molecular FormulaC21H21F3N6O
Molecular Weight430.43 g/mol
Exact Mass430.17
IUPAC NameN-ethyl-4-phenyl-N-[1-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]propan-2-yl]pyrimidine-5-carboxamide
SMILESCCN(C(=O)c1cncnc1-c1ccccc1)C(C)CNc1ncc(C(F)(F)F)cn1
InChIInChI=1S/C21H21F3N6O/c1-3-30(14(2)9-26-20-27-10-16(11-28-20)21(22,23)24)19(31)17-12-25-13-29-18(17)15-7-5-4-6-8-15/h4-8,10-14H,3,9H2,1-2H3,(H,26,27,28)
InChIKeyLNXKBMAJZUCPKY-UHFFFAOYSA-N
XLogP3.92
TPSA83.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.43
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-ethyl-4-phenyl-N-[1-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]propan-2-yl]pyrimidine-5-carboxamide?
The IUPAC name of N-ethyl-4-phenyl-N-[1-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]propan-2-yl]pyrimidine-5-carboxamide (CID 146588644) is N-ethyl-4-phenyl-N-[1-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]propan-2-yl]pyrimidine-5-carboxamide.
What is the SMILES notation for N-ethyl-4-phenyl-N-[1-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]propan-2-yl]pyrimidine-5-carboxamide?
The canonical SMILES for N-ethyl-4-phenyl-N-[1-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]propan-2-yl]pyrimidine-5-carboxamide is CCN(C(=O)c1cncnc1-c1ccccc1)C(C)CNc1ncc(C(F)(F)F)cn1.
What is the InChIKey of N-ethyl-4-phenyl-N-[1-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]propan-2-yl]pyrimidine-5-carboxamide?
The InChIKey is LNXKBMAJZUCPKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F3N6O/c1-3-30(14(2)9-26-20-27-10-16(11-28-20)21(22,23)24)19(31)17-12-25-13-29-18(17)15-7-5-4-6-8-15/h4-8,10-14H,3,9H2,1-2H3,(H,26,27,28).
What are the key properties of N-ethyl-4-phenyl-N-[1-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]propan-2-yl]pyrimidine-5-carboxamide?
N-ethyl-4-phenyl-N-[1-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]propan-2-yl]pyrimidine-5-carboxamide has a molecular weight of 430.43 g/mol, XLogP of 3.92, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-4-phenyl-N-[1-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]propan-2-yl]pyrimidine-5-carboxamide is sourced from PubChem (CID 146588644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).