2-[[2-(4-chlorophenyl)-2-oxoethyl]amino]-6-(5-fluoropyrimidin-4-yl)-3-methyl-1,3-diazinan-4-one

C17H17ClFN5O2 — CID 91799583

IUPAC2-[[2-(4-chlorophenyl)-2-oxoethyl]amino]-6-(5-fluoropyrimidin-4-yl)-3-methyl-1,3-diazinan-4-one
SMILESCN1C(=O)CC(c2ncncc2F)NC1NCC(=O)c1ccc(Cl)cc1
InChIInChI=1S/C17H17ClFN5O2/c1-24-15(26)6-13(16-12(19)7-20-9-22-16)23-17(24)21-8-14(25)10-2-4-11(18)5-3-10/h2-5,7,9,13,17,21,23H,6,8H2,1H3
InChIKeyMJJRSIKENFFNRC-UHFFFAOYSA-N
MW377.81 g/mol
LogP1.52
Rot. Bonds5

About 2-[[2-(4-chlorophenyl)-2-oxoethyl]amino]-6-(5-fluoropyrimidin-4-yl)-3-methyl-1,3-diazinan-4-one

2-[[2-(4-chlorophenyl)-2-oxoethyl]amino]-6-(5-fluoropyrimidin-4-yl)-3-methyl-1,3-diazinan-4-one (PubChem CID 91799583) has the molecular formula C17H17ClFN5O2 and a molecular weight of 377.81 g/mol. Its IUPAC name is 2-[[2-(4-chlorophenyl)-2-oxoethyl]amino]-6-(5-fluoropyrimidin-4-yl)-3-methyl-1,3-diazinan-4-one.

Molecular Properties

Compound Name2-[[2-(4-chlorophenyl)-2-oxoethyl]amino]-6-(5-fluoropyrimidin-4-yl)-3-methyl-1,3-diazinan-4-one
PubChem CID91799583
Molecular FormulaC17H17ClFN5O2
Molecular Weight377.81 g/mol
Exact Mass377.11
IUPAC Name2-[[2-(4-chlorophenyl)-2-oxoethyl]amino]-6-(5-fluoropyrimidin-4-yl)-3-methyl-1,3-diazinan-4-one
SMILESCN1C(=O)CC(c2ncncc2F)NC1NCC(=O)c1ccc(Cl)cc1
InChIInChI=1S/C17H17ClFN5O2/c1-24-15(26)6-13(16-12(19)7-20-9-22-16)23-17(24)21-8-14(25)10-2-4-11(18)5-3-10/h2-5,7,9,13,17,21,23H,6,8H2,1H3
InChIKeyMJJRSIKENFFNRC-UHFFFAOYSA-N
XLogP1.52
TPSA87.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.81
LogP ≤ 51.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-(4-chlorophenyl)-2-oxoethyl]amino]-6-(5-fluoropyrimidin-4-yl)-3-methyl-1,3-diazinan-4-one?
The IUPAC name of 2-[[2-(4-chlorophenyl)-2-oxoethyl]amino]-6-(5-fluoropyrimidin-4-yl)-3-methyl-1,3-diazinan-4-one (CID 91799583) is 2-[[2-(4-chlorophenyl)-2-oxoethyl]amino]-6-(5-fluoropyrimidin-4-yl)-3-methyl-1,3-diazinan-4-one.
What is the SMILES notation for 2-[[2-(4-chlorophenyl)-2-oxoethyl]amino]-6-(5-fluoropyrimidin-4-yl)-3-methyl-1,3-diazinan-4-one?
The canonical SMILES for 2-[[2-(4-chlorophenyl)-2-oxoethyl]amino]-6-(5-fluoropyrimidin-4-yl)-3-methyl-1,3-diazinan-4-one is CN1C(=O)CC(c2ncncc2F)NC1NCC(=O)c1ccc(Cl)cc1.
What is the InChIKey of 2-[[2-(4-chlorophenyl)-2-oxoethyl]amino]-6-(5-fluoropyrimidin-4-yl)-3-methyl-1,3-diazinan-4-one?
The InChIKey is MJJRSIKENFFNRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClFN5O2/c1-24-15(26)6-13(16-12(19)7-20-9-22-16)23-17(24)21-8-14(25)10-2-4-11(18)5-3-10/h2-5,7,9,13,17,21,23H,6,8H2,1H3.
What are the key properties of 2-[[2-(4-chlorophenyl)-2-oxoethyl]amino]-6-(5-fluoropyrimidin-4-yl)-3-methyl-1,3-diazinan-4-one?
2-[[2-(4-chlorophenyl)-2-oxoethyl]amino]-6-(5-fluoropyrimidin-4-yl)-3-methyl-1,3-diazinan-4-one has a molecular weight of 377.81 g/mol, XLogP of 1.52, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(4-chlorophenyl)-2-oxoethyl]amino]-6-(5-fluoropyrimidin-4-yl)-3-methyl-1,3-diazinan-4-one is sourced from PubChem (CID 91799583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).