5-chloro-N-[(2,4-dimethyl-6-oxocyclohexa-1,3-dien-1-yl)methyl]-6-(2-methylpyrazol-3-yl)pyrimidine-4-carboxamide

C18H18ClN5O2 — CID 159266328

IUPAC5-chloro-N-[(2,4-dimethyl-6-oxocyclohexa-1,3-dien-1-yl)methyl]-6-(2-methylpyrazol-3-yl)pyrimidine-4-carboxamide
SMILESCC1=CC(C)=C(CNC(=O)c2ncnc(-c3ccnn3C)c2Cl)C(=O)C1
InChIInChI=1S/C18H18ClN5O2/c1-10-6-11(2)12(14(25)7-10)8-20-18(26)17-15(19)16(21-9-22-17)13-4-5-23-24(13)3/h4-6,9H,7-8H2,1-3H3,(H,20,26)
InChIKeyKXDMVBFIUAFWJI-UHFFFAOYSA-N
MW371.83 g/mol
LogP2.50
Rot. Bonds4

About 5-chloro-N-[(2,4-dimethyl-6-oxocyclohexa-1,3-dien-1-yl)methyl]-6-(2-methylpyrazol-3-yl)pyrimidine-4-carboxamide

5-chloro-N-[(2,4-dimethyl-6-oxocyclohexa-1,3-dien-1-yl)methyl]-6-(2-methylpyrazol-3-yl)pyrimidine-4-carboxamide (PubChem CID 159266328) has the molecular formula C18H18ClN5O2 and a molecular weight of 371.83 g/mol. Its IUPAC name is 5-chloro-N-[(2,4-dimethyl-6-oxocyclohexa-1,3-dien-1-yl)methyl]-6-(2-methylpyrazol-3-yl)pyrimidine-4-carboxamide.

Molecular Properties

Compound Name5-chloro-N-[(2,4-dimethyl-6-oxocyclohexa-1,3-dien-1-yl)methyl]-6-(2-methylpyrazol-3-yl)pyrimidine-4-carboxamide
PubChem CID159266328
Molecular FormulaC18H18ClN5O2
Molecular Weight371.83 g/mol
Exact Mass371.11
IUPAC Name5-chloro-N-[(2,4-dimethyl-6-oxocyclohexa-1,3-dien-1-yl)methyl]-6-(2-methylpyrazol-3-yl)pyrimidine-4-carboxamide
SMILESCC1=CC(C)=C(CNC(=O)c2ncnc(-c3ccnn3C)c2Cl)C(=O)C1
InChIInChI=1S/C18H18ClN5O2/c1-10-6-11(2)12(14(25)7-10)8-20-18(26)17-15(19)16(21-9-22-17)13-4-5-23-24(13)3/h4-6,9H,7-8H2,1-3H3,(H,20,26)
InChIKeyKXDMVBFIUAFWJI-UHFFFAOYSA-N
XLogP2.50
TPSA89.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.83
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-[(2,4-dimethyl-6-oxocyclohexa-1,3-dien-1-yl)methyl]-6-(2-methylpyrazol-3-yl)pyrimidine-4-carboxamide?
The IUPAC name of 5-chloro-N-[(2,4-dimethyl-6-oxocyclohexa-1,3-dien-1-yl)methyl]-6-(2-methylpyrazol-3-yl)pyrimidine-4-carboxamide (CID 159266328) is 5-chloro-N-[(2,4-dimethyl-6-oxocyclohexa-1,3-dien-1-yl)methyl]-6-(2-methylpyrazol-3-yl)pyrimidine-4-carboxamide.
What is the SMILES notation for 5-chloro-N-[(2,4-dimethyl-6-oxocyclohexa-1,3-dien-1-yl)methyl]-6-(2-methylpyrazol-3-yl)pyrimidine-4-carboxamide?
The canonical SMILES for 5-chloro-N-[(2,4-dimethyl-6-oxocyclohexa-1,3-dien-1-yl)methyl]-6-(2-methylpyrazol-3-yl)pyrimidine-4-carboxamide is CC1=CC(C)=C(CNC(=O)c2ncnc(-c3ccnn3C)c2Cl)C(=O)C1.
What is the InChIKey of 5-chloro-N-[(2,4-dimethyl-6-oxocyclohexa-1,3-dien-1-yl)methyl]-6-(2-methylpyrazol-3-yl)pyrimidine-4-carboxamide?
The InChIKey is KXDMVBFIUAFWJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClN5O2/c1-10-6-11(2)12(14(25)7-10)8-20-18(26)17-15(19)16(21-9-22-17)13-4-5-23-24(13)3/h4-6,9H,7-8H2,1-3H3,(H,20,26).
What are the key properties of 5-chloro-N-[(2,4-dimethyl-6-oxocyclohexa-1,3-dien-1-yl)methyl]-6-(2-methylpyrazol-3-yl)pyrimidine-4-carboxamide?
5-chloro-N-[(2,4-dimethyl-6-oxocyclohexa-1,3-dien-1-yl)methyl]-6-(2-methylpyrazol-3-yl)pyrimidine-4-carboxamide has a molecular weight of 371.83 g/mol, XLogP of 2.50, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-[(2,4-dimethyl-6-oxocyclohexa-1,3-dien-1-yl)methyl]-6-(2-methylpyrazol-3-yl)pyrimidine-4-carboxamide is sourced from PubChem (CID 159266328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).