2-(2-cyclopropyl-2-oxoethyl)-N-[1-[6-(2,2-difluoroethoxy)-2-methoxy-3-pyridinyl]ethyl]pyrimidine-4-carboxamide

C20H22F2N4O4 — CID 158050802

IUPAC2-(2-cyclopropyl-2-oxoethyl)-N-[1-[6-(2,2-difluoroethoxy)-2-methoxy-3-pyridinyl]ethyl]pyrimidine-4-carboxamide
SMILESCOc1nc(OCC(F)F)ccc1C(C)NC(=O)c1ccnc(CC(=O)C2CC2)n1
InChIInChI=1S/C20H22F2N4O4/c1-11(13-5-6-18(26-20(13)29-2)30-10-16(21)22)24-19(28)14-7-8-23-17(25-14)9-15(27)12-3-4-12/h5-8,11-12,16H,3-4,9-10H2,1-2H3,(H,24,28)
InChIKeyFJLNVLHWBOLRNM-UHFFFAOYSA-N
MW420.42 g/mol
LogP2.54
Rot. Bonds10

About 2-(2-cyclopropyl-2-oxoethyl)-N-[1-[6-(2,2-difluoroethoxy)-2-methoxy-3-pyridinyl]ethyl]pyrimidine-4-carboxamide

2-(2-cyclopropyl-2-oxoethyl)-N-[1-[6-(2,2-difluoroethoxy)-2-methoxy-3-pyridinyl]ethyl]pyrimidine-4-carboxamide (PubChem CID 158050802) has the molecular formula C20H22F2N4O4 and a molecular weight of 420.42 g/mol. Its IUPAC name is 2-(2-cyclopropyl-2-oxoethyl)-N-[1-[6-(2,2-difluoroethoxy)-2-methoxy-3-pyridinyl]ethyl]pyrimidine-4-carboxamide.

Molecular Properties

Compound Name2-(2-cyclopropyl-2-oxoethyl)-N-[1-[6-(2,2-difluoroethoxy)-2-methoxy-3-pyridinyl]ethyl]pyrimidine-4-carboxamide
PubChem CID158050802
Molecular FormulaC20H22F2N4O4
Molecular Weight420.42 g/mol
Exact Mass420.16
IUPAC Name2-(2-cyclopropyl-2-oxoethyl)-N-[1-[6-(2,2-difluoroethoxy)-2-methoxy-3-pyridinyl]ethyl]pyrimidine-4-carboxamide
SMILESCOc1nc(OCC(F)F)ccc1C(C)NC(=O)c1ccnc(CC(=O)C2CC2)n1
InChIInChI=1S/C20H22F2N4O4/c1-11(13-5-6-18(26-20(13)29-2)30-10-16(21)22)24-19(28)14-7-8-23-17(25-14)9-15(27)12-3-4-12/h5-8,11-12,16H,3-4,9-10H2,1-2H3,(H,24,28)
InChIKeyFJLNVLHWBOLRNM-UHFFFAOYSA-N
XLogP2.54
TPSA103.30 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.42
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-(2-cyclopropyl-2-oxoethyl)-N-[1-[6-(2,2-difluoroethoxy)-2-methoxy-3-pyridinyl]ethyl]pyrimidine-4-carboxamide?
The IUPAC name of 2-(2-cyclopropyl-2-oxoethyl)-N-[1-[6-(2,2-difluoroethoxy)-2-methoxy-3-pyridinyl]ethyl]pyrimidine-4-carboxamide (CID 158050802) is 2-(2-cyclopropyl-2-oxoethyl)-N-[1-[6-(2,2-difluoroethoxy)-2-methoxy-3-pyridinyl]ethyl]pyrimidine-4-carboxamide.
What is the SMILES notation for 2-(2-cyclopropyl-2-oxoethyl)-N-[1-[6-(2,2-difluoroethoxy)-2-methoxy-3-pyridinyl]ethyl]pyrimidine-4-carboxamide?
The canonical SMILES for 2-(2-cyclopropyl-2-oxoethyl)-N-[1-[6-(2,2-difluoroethoxy)-2-methoxy-3-pyridinyl]ethyl]pyrimidine-4-carboxamide is COc1nc(OCC(F)F)ccc1C(C)NC(=O)c1ccnc(CC(=O)C2CC2)n1.
What is the InChIKey of 2-(2-cyclopropyl-2-oxoethyl)-N-[1-[6-(2,2-difluoroethoxy)-2-methoxy-3-pyridinyl]ethyl]pyrimidine-4-carboxamide?
The InChIKey is FJLNVLHWBOLRNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22F2N4O4/c1-11(13-5-6-18(26-20(13)29-2)30-10-16(21)22)24-19(28)14-7-8-23-17(25-14)9-15(27)12-3-4-12/h5-8,11-12,16H,3-4,9-10H2,1-2H3,(H,24,28).
What are the key properties of 2-(2-cyclopropyl-2-oxoethyl)-N-[1-[6-(2,2-difluoroethoxy)-2-methoxy-3-pyridinyl]ethyl]pyrimidine-4-carboxamide?
2-(2-cyclopropyl-2-oxoethyl)-N-[1-[6-(2,2-difluoroethoxy)-2-methoxy-3-pyridinyl]ethyl]pyrimidine-4-carboxamide has a molecular weight of 420.42 g/mol, XLogP of 2.54, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-cyclopropyl-2-oxoethyl)-N-[1-[6-(2,2-difluoroethoxy)-2-methoxy-3-pyridinyl]ethyl]pyrimidine-4-carboxamide is sourced from PubChem (CID 158050802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).