2-[(2,6-dichlorophenyl)methyl]-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-6-oxo-1H-pyrimidine-5-carboxamide

C17H14Cl2N4O2S — CID 70747481

IUPAC2-[(2,6-dichlorophenyl)methyl]-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-6-oxo-1H-pyrimidine-5-carboxamide
SMILESCc1nc(CNC(=O)c2cnc(Cc3c(Cl)cccc3Cl)[nH]c2=O)cs1
InChIInChI=1S/C17H14Cl2N4O2S/c1-9-22-10(8-26-9)6-21-16(24)12-7-20-15(23-17(12)25)5-11-13(18)3-2-4-14(11)19/h2-4,7-8H,5-6H2,1H3,(H,21,24)(H,20,23,25)
InChIKeyDIYJBNHHUHFALS-UHFFFAOYSA-N
MW409.30 g/mol
LogP3.36
Rot. Bonds5

About 2-[(2,6-dichlorophenyl)methyl]-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-6-oxo-1H-pyrimidine-5-carboxamide

2-[(2,6-dichlorophenyl)methyl]-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-6-oxo-1H-pyrimidine-5-carboxamide (PubChem CID 70747481) has the molecular formula C17H14Cl2N4O2S and a molecular weight of 409.30 g/mol. Its IUPAC name is 2-[(2,6-dichlorophenyl)methyl]-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-6-oxo-1H-pyrimidine-5-carboxamide.

Molecular Properties

Compound Name2-[(2,6-dichlorophenyl)methyl]-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-6-oxo-1H-pyrimidine-5-carboxamide
PubChem CID70747481
Molecular FormulaC17H14Cl2N4O2S
Molecular Weight409.30 g/mol
Exact Mass408.02
IUPAC Name2-[(2,6-dichlorophenyl)methyl]-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-6-oxo-1H-pyrimidine-5-carboxamide
SMILESCc1nc(CNC(=O)c2cnc(Cc3c(Cl)cccc3Cl)[nH]c2=O)cs1
InChIInChI=1S/C17H14Cl2N4O2S/c1-9-22-10(8-26-9)6-21-16(24)12-7-20-15(23-17(12)25)5-11-13(18)3-2-4-14(11)19/h2-4,7-8H,5-6H2,1H3,(H,21,24)(H,20,23,25)
InChIKeyDIYJBNHHUHFALS-UHFFFAOYSA-N
XLogP3.36
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.30
LogP ≤ 53.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(2,6-dichlorophenyl)methyl]-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-6-oxo-1H-pyrimidine-5-carboxamide?
The IUPAC name of 2-[(2,6-dichlorophenyl)methyl]-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-6-oxo-1H-pyrimidine-5-carboxamide (CID 70747481) is 2-[(2,6-dichlorophenyl)methyl]-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-6-oxo-1H-pyrimidine-5-carboxamide.
What is the SMILES notation for 2-[(2,6-dichlorophenyl)methyl]-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-6-oxo-1H-pyrimidine-5-carboxamide?
The canonical SMILES for 2-[(2,6-dichlorophenyl)methyl]-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-6-oxo-1H-pyrimidine-5-carboxamide is Cc1nc(CNC(=O)c2cnc(Cc3c(Cl)cccc3Cl)[nH]c2=O)cs1.
What is the InChIKey of 2-[(2,6-dichlorophenyl)methyl]-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-6-oxo-1H-pyrimidine-5-carboxamide?
The InChIKey is DIYJBNHHUHFALS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14Cl2N4O2S/c1-9-22-10(8-26-9)6-21-16(24)12-7-20-15(23-17(12)25)5-11-13(18)3-2-4-14(11)19/h2-4,7-8H,5-6H2,1H3,(H,21,24)(H,20,23,25).
What are the key properties of 2-[(2,6-dichlorophenyl)methyl]-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-6-oxo-1H-pyrimidine-5-carboxamide?
2-[(2,6-dichlorophenyl)methyl]-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-6-oxo-1H-pyrimidine-5-carboxamide has a molecular weight of 409.30 g/mol, XLogP of 3.36, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,6-dichlorophenyl)methyl]-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-6-oxo-1H-pyrimidine-5-carboxamide is sourced from PubChem (CID 70747481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).