4-chloro-6-[2-methyl-5-(3-methylbutanoyl)anilino]-2-methylsulfanylpyrimidine-5-carboxamide

C18H21ClN4O2S — CID 159716690

IUPAC4-chloro-6-[2-methyl-5-(3-methylbutanoyl)anilino]-2-methylsulfanylpyrimidine-5-carboxamide
SMILESCSc1nc(Cl)c(C(N)=O)c(Nc2cc(C(=O)CC(C)C)ccc2C)n1
InChIInChI=1S/C18H21ClN4O2S/c1-9(2)7-13(24)11-6-5-10(3)12(8-11)21-17-14(16(20)25)15(19)22-18(23-17)26-4/h5-6,8-9H,7H2,1-4H3,(H2,20,25)(H,21,22,23)
InChIKeyMZNGUPVCLYHFTQ-UHFFFAOYSA-N
MW392.91 g/mol
LogP4.23
Rot. Bonds7

About 4-chloro-6-[2-methyl-5-(3-methylbutanoyl)anilino]-2-methylsulfanylpyrimidine-5-carboxamide

4-chloro-6-[2-methyl-5-(3-methylbutanoyl)anilino]-2-methylsulfanylpyrimidine-5-carboxamide (PubChem CID 159716690) has the molecular formula C18H21ClN4O2S and a molecular weight of 392.91 g/mol. Its IUPAC name is 4-chloro-6-[2-methyl-5-(3-methylbutanoyl)anilino]-2-methylsulfanylpyrimidine-5-carboxamide.

Molecular Properties

Compound Name4-chloro-6-[2-methyl-5-(3-methylbutanoyl)anilino]-2-methylsulfanylpyrimidine-5-carboxamide
PubChem CID159716690
Molecular FormulaC18H21ClN4O2S
Molecular Weight392.91 g/mol
Exact Mass392.11
IUPAC Name4-chloro-6-[2-methyl-5-(3-methylbutanoyl)anilino]-2-methylsulfanylpyrimidine-5-carboxamide
SMILESCSc1nc(Cl)c(C(N)=O)c(Nc2cc(C(=O)CC(C)C)ccc2C)n1
InChIInChI=1S/C18H21ClN4O2S/c1-9(2)7-13(24)11-6-5-10(3)12(8-11)21-17-14(16(20)25)15(19)22-18(23-17)26-4/h5-6,8-9H,7H2,1-4H3,(H2,20,25)(H,21,22,23)
InChIKeyMZNGUPVCLYHFTQ-UHFFFAOYSA-N
XLogP4.23
TPSA97.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.91
LogP ≤ 54.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-6-[2-methyl-5-(3-methylbutanoyl)anilino]-2-methylsulfanylpyrimidine-5-carboxamide?
The IUPAC name of 4-chloro-6-[2-methyl-5-(3-methylbutanoyl)anilino]-2-methylsulfanylpyrimidine-5-carboxamide (CID 159716690) is 4-chloro-6-[2-methyl-5-(3-methylbutanoyl)anilino]-2-methylsulfanylpyrimidine-5-carboxamide.
What is the SMILES notation for 4-chloro-6-[2-methyl-5-(3-methylbutanoyl)anilino]-2-methylsulfanylpyrimidine-5-carboxamide?
The canonical SMILES for 4-chloro-6-[2-methyl-5-(3-methylbutanoyl)anilino]-2-methylsulfanylpyrimidine-5-carboxamide is CSc1nc(Cl)c(C(N)=O)c(Nc2cc(C(=O)CC(C)C)ccc2C)n1.
What is the InChIKey of 4-chloro-6-[2-methyl-5-(3-methylbutanoyl)anilino]-2-methylsulfanylpyrimidine-5-carboxamide?
The InChIKey is MZNGUPVCLYHFTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21ClN4O2S/c1-9(2)7-13(24)11-6-5-10(3)12(8-11)21-17-14(16(20)25)15(19)22-18(23-17)26-4/h5-6,8-9H,7H2,1-4H3,(H2,20,25)(H,21,22,23).
What are the key properties of 4-chloro-6-[2-methyl-5-(3-methylbutanoyl)anilino]-2-methylsulfanylpyrimidine-5-carboxamide?
4-chloro-6-[2-methyl-5-(3-methylbutanoyl)anilino]-2-methylsulfanylpyrimidine-5-carboxamide has a molecular weight of 392.91 g/mol, XLogP of 4.23, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-6-[2-methyl-5-(3-methylbutanoyl)anilino]-2-methylsulfanylpyrimidine-5-carboxamide is sourced from PubChem (CID 159716690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).