N-[6-methyl-5-[2-morpholin-4-yl-6-(3-oxomorpholin-4-yl)pyrimidin-4-yl]-3-pyridinyl]-3-(trifluoromethyl)benzamide

C26H25F3N6O4 — CID 90442593

IUPACN-[6-methyl-5-[2-morpholin-4-yl-6-(3-oxomorpholin-4-yl)pyrimidin-4-yl]-3-pyridinyl]-3-(trifluoromethyl)benzamide
SMILESCc1ncc(NC(=O)c2cccc(C(F)(F)F)c2)cc1-c1cc(N2CCOCC2=O)nc(N2CCOCC2)n1
InChIInChI=1S/C26H25F3N6O4/c1-16-20(12-19(14-30-16)31-24(37)17-3-2-4-18(11-17)26(27,28)29)21-13-22(35-7-10-39-15-23(35)36)33-25(32-21)34-5-8-38-9-6-34/h2-4,11-14H,5-10,15H2,1H3,(H,31,37)
InChIKeyPTVOALIUHBHIKV-UHFFFAOYSA-N
MW542.52 g/mol
LogP3.32
Rot. Bonds5

About N-[6-methyl-5-[2-morpholin-4-yl-6-(3-oxomorpholin-4-yl)pyrimidin-4-yl]-3-pyridinyl]-3-(trifluoromethyl)benzamide

N-[6-methyl-5-[2-morpholin-4-yl-6-(3-oxomorpholin-4-yl)pyrimidin-4-yl]-3-pyridinyl]-3-(trifluoromethyl)benzamide (PubChem CID 90442593) has the molecular formula C26H25F3N6O4 and a molecular weight of 542.52 g/mol. Its IUPAC name is N-[6-methyl-5-[2-morpholin-4-yl-6-(3-oxomorpholin-4-yl)pyrimidin-4-yl]-3-pyridinyl]-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[6-methyl-5-[2-morpholin-4-yl-6-(3-oxomorpholin-4-yl)pyrimidin-4-yl]-3-pyridinyl]-3-(trifluoromethyl)benzamide
PubChem CID90442593
Molecular FormulaC26H25F3N6O4
Molecular Weight542.52 g/mol
Exact Mass542.19
IUPAC NameN-[6-methyl-5-[2-morpholin-4-yl-6-(3-oxomorpholin-4-yl)pyrimidin-4-yl]-3-pyridinyl]-3-(trifluoromethyl)benzamide
SMILESCc1ncc(NC(=O)c2cccc(C(F)(F)F)c2)cc1-c1cc(N2CCOCC2=O)nc(N2CCOCC2)n1
InChIInChI=1S/C26H25F3N6O4/c1-16-20(12-19(14-30-16)31-24(37)17-3-2-4-18(11-17)26(27,28)29)21-13-22(35-7-10-39-15-23(35)36)33-25(32-21)34-5-8-38-9-6-34/h2-4,11-14H,5-10,15H2,1H3,(H,31,37)
InChIKeyPTVOALIUHBHIKV-UHFFFAOYSA-N
XLogP3.32
TPSA109.78 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.52
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[6-methyl-5-[2-morpholin-4-yl-6-(3-oxomorpholin-4-yl)pyrimidin-4-yl]-3-pyridinyl]-3-(trifluoromethyl)benzamide?
The IUPAC name of N-[6-methyl-5-[2-morpholin-4-yl-6-(3-oxomorpholin-4-yl)pyrimidin-4-yl]-3-pyridinyl]-3-(trifluoromethyl)benzamide (CID 90442593) is N-[6-methyl-5-[2-morpholin-4-yl-6-(3-oxomorpholin-4-yl)pyrimidin-4-yl]-3-pyridinyl]-3-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[6-methyl-5-[2-morpholin-4-yl-6-(3-oxomorpholin-4-yl)pyrimidin-4-yl]-3-pyridinyl]-3-(trifluoromethyl)benzamide?
The canonical SMILES for N-[6-methyl-5-[2-morpholin-4-yl-6-(3-oxomorpholin-4-yl)pyrimidin-4-yl]-3-pyridinyl]-3-(trifluoromethyl)benzamide is Cc1ncc(NC(=O)c2cccc(C(F)(F)F)c2)cc1-c1cc(N2CCOCC2=O)nc(N2CCOCC2)n1.
What is the InChIKey of N-[6-methyl-5-[2-morpholin-4-yl-6-(3-oxomorpholin-4-yl)pyrimidin-4-yl]-3-pyridinyl]-3-(trifluoromethyl)benzamide?
The InChIKey is PTVOALIUHBHIKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25F3N6O4/c1-16-20(12-19(14-30-16)31-24(37)17-3-2-4-18(11-17)26(27,28)29)21-13-22(35-7-10-39-15-23(35)36)33-25(32-21)34-5-8-38-9-6-34/h2-4,11-14H,5-10,15H2,1H3,(H,31,37).
What are the key properties of N-[6-methyl-5-[2-morpholin-4-yl-6-(3-oxomorpholin-4-yl)pyrimidin-4-yl]-3-pyridinyl]-3-(trifluoromethyl)benzamide?
N-[6-methyl-5-[2-morpholin-4-yl-6-(3-oxomorpholin-4-yl)pyrimidin-4-yl]-3-pyridinyl]-3-(trifluoromethyl)benzamide has a molecular weight of 542.52 g/mol, XLogP of 3.32, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-methyl-5-[2-morpholin-4-yl-6-(3-oxomorpholin-4-yl)pyrimidin-4-yl]-3-pyridinyl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 90442593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).