N-[5-chloro-2-[1-[2-(3-fluoroazetidin-1-yl)-2-oxoethyl]-2-methyl-6-oxopyrimidin-4-yl]phenyl]cyclopropanecarboxamide

C20H20ClFN4O3 — CID 129198229

IUPACN-[5-chloro-2-[1-[2-(3-fluoroazetidin-1-yl)-2-oxoethyl]-2-methyl-6-oxopyrimidin-4-yl]phenyl]cyclopropanecarboxamide
SMILESCc1nc(-c2ccc(Cl)cc2NC(=O)C2CC2)cc(=O)n1CC(=O)N1CC(F)C1
InChIInChI=1S/C20H20ClFN4O3/c1-11-23-17(7-18(27)26(11)10-19(28)25-8-14(22)9-25)15-5-4-13(21)6-16(15)24-20(29)12-2-3-12/h4-7,12,14H,2-3,8-10H2,1H3,(H,24,29)
InChIKeyOWUVYVMTYZFRLE-UHFFFAOYSA-N
MW418.86 g/mol
LogP2.40
Rot. Bonds5

About N-[5-chloro-2-[1-[2-(3-fluoroazetidin-1-yl)-2-oxoethyl]-2-methyl-6-oxopyrimidin-4-yl]phenyl]cyclopropanecarboxamide

N-[5-chloro-2-[1-[2-(3-fluoroazetidin-1-yl)-2-oxoethyl]-2-methyl-6-oxopyrimidin-4-yl]phenyl]cyclopropanecarboxamide (PubChem CID 129198229) has the molecular formula C20H20ClFN4O3 and a molecular weight of 418.86 g/mol. Its IUPAC name is N-[5-chloro-2-[1-[2-(3-fluoroazetidin-1-yl)-2-oxoethyl]-2-methyl-6-oxopyrimidin-4-yl]phenyl]cyclopropanecarboxamide.

Molecular Properties

Compound NameN-[5-chloro-2-[1-[2-(3-fluoroazetidin-1-yl)-2-oxoethyl]-2-methyl-6-oxopyrimidin-4-yl]phenyl]cyclopropanecarboxamide
PubChem CID129198229
Molecular FormulaC20H20ClFN4O3
Molecular Weight418.86 g/mol
Exact Mass418.12
IUPAC NameN-[5-chloro-2-[1-[2-(3-fluoroazetidin-1-yl)-2-oxoethyl]-2-methyl-6-oxopyrimidin-4-yl]phenyl]cyclopropanecarboxamide
SMILESCc1nc(-c2ccc(Cl)cc2NC(=O)C2CC2)cc(=O)n1CC(=O)N1CC(F)C1
InChIInChI=1S/C20H20ClFN4O3/c1-11-23-17(7-18(27)26(11)10-19(28)25-8-14(22)9-25)15-5-4-13(21)6-16(15)24-20(29)12-2-3-12/h4-7,12,14H,2-3,8-10H2,1H3,(H,24,29)
InChIKeyOWUVYVMTYZFRLE-UHFFFAOYSA-N
XLogP2.40
TPSA84.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.86
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[5-chloro-2-[1-[2-(3-fluoroazetidin-1-yl)-2-oxoethyl]-2-methyl-6-oxopyrimidin-4-yl]phenyl]cyclopropanecarboxamide?
The IUPAC name of N-[5-chloro-2-[1-[2-(3-fluoroazetidin-1-yl)-2-oxoethyl]-2-methyl-6-oxopyrimidin-4-yl]phenyl]cyclopropanecarboxamide (CID 129198229) is N-[5-chloro-2-[1-[2-(3-fluoroazetidin-1-yl)-2-oxoethyl]-2-methyl-6-oxopyrimidin-4-yl]phenyl]cyclopropanecarboxamide.
What is the SMILES notation for N-[5-chloro-2-[1-[2-(3-fluoroazetidin-1-yl)-2-oxoethyl]-2-methyl-6-oxopyrimidin-4-yl]phenyl]cyclopropanecarboxamide?
The canonical SMILES for N-[5-chloro-2-[1-[2-(3-fluoroazetidin-1-yl)-2-oxoethyl]-2-methyl-6-oxopyrimidin-4-yl]phenyl]cyclopropanecarboxamide is Cc1nc(-c2ccc(Cl)cc2NC(=O)C2CC2)cc(=O)n1CC(=O)N1CC(F)C1.
What is the InChIKey of N-[5-chloro-2-[1-[2-(3-fluoroazetidin-1-yl)-2-oxoethyl]-2-methyl-6-oxopyrimidin-4-yl]phenyl]cyclopropanecarboxamide?
The InChIKey is OWUVYVMTYZFRLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClFN4O3/c1-11-23-17(7-18(27)26(11)10-19(28)25-8-14(22)9-25)15-5-4-13(21)6-16(15)24-20(29)12-2-3-12/h4-7,12,14H,2-3,8-10H2,1H3,(H,24,29).
What are the key properties of N-[5-chloro-2-[1-[2-(3-fluoroazetidin-1-yl)-2-oxoethyl]-2-methyl-6-oxopyrimidin-4-yl]phenyl]cyclopropanecarboxamide?
N-[5-chloro-2-[1-[2-(3-fluoroazetidin-1-yl)-2-oxoethyl]-2-methyl-6-oxopyrimidin-4-yl]phenyl]cyclopropanecarboxamide has a molecular weight of 418.86 g/mol, XLogP of 2.40, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-chloro-2-[1-[2-(3-fluoroazetidin-1-yl)-2-oxoethyl]-2-methyl-6-oxopyrimidin-4-yl]phenyl]cyclopropanecarboxamide is sourced from PubChem (CID 129198229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).