N-(4-acetamidophenyl)-2-[6-[(2-chlorophenyl)methylamino]pyrimidin-4-yl]sulfanylacetamide

C21H20ClN5O2S — CID 46396817

IUPACN-(4-acetamidophenyl)-2-[6-[(2-chlorophenyl)methylamino]pyrimidin-4-yl]sulfanylacetamide
SMILESCC(=O)Nc1ccc(NC(=O)CSc2cc(NCc3ccccc3Cl)ncn2)cc1
InChIInChI=1S/C21H20ClN5O2S/c1-14(28)26-16-6-8-17(9-7-16)27-20(29)12-30-21-10-19(24-13-25-21)23-11-15-4-2-3-5-18(15)22/h2-10,13H,11-12H2,1H3,(H,26,28)(H,27,29)(H,23,24,25)
InChIKeyOHKXUJZXTKIKBA-UHFFFAOYSA-N
MW441.94 g/mol
LogP4.43
Rot. Bonds8

About N-(4-acetamidophenyl)-2-[6-[(2-chlorophenyl)methylamino]pyrimidin-4-yl]sulfanylacetamide

N-(4-acetamidophenyl)-2-[6-[(2-chlorophenyl)methylamino]pyrimidin-4-yl]sulfanylacetamide (PubChem CID 46396817) has the molecular formula C21H20ClN5O2S and a molecular weight of 441.94 g/mol. Its IUPAC name is N-(4-acetamidophenyl)-2-[6-[(2-chlorophenyl)methylamino]pyrimidin-4-yl]sulfanylacetamide.

Molecular Properties

Compound NameN-(4-acetamidophenyl)-2-[6-[(2-chlorophenyl)methylamino]pyrimidin-4-yl]sulfanylacetamide
PubChem CID46396817
Molecular FormulaC21H20ClN5O2S
Molecular Weight441.94 g/mol
Exact Mass441.10
IUPAC NameN-(4-acetamidophenyl)-2-[6-[(2-chlorophenyl)methylamino]pyrimidin-4-yl]sulfanylacetamide
SMILESCC(=O)Nc1ccc(NC(=O)CSc2cc(NCc3ccccc3Cl)ncn2)cc1
InChIInChI=1S/C21H20ClN5O2S/c1-14(28)26-16-6-8-17(9-7-16)27-20(29)12-30-21-10-19(24-13-25-21)23-11-15-4-2-3-5-18(15)22/h2-10,13H,11-12H2,1H3,(H,26,28)(H,27,29)(H,23,24,25)
InChIKeyOHKXUJZXTKIKBA-UHFFFAOYSA-N
XLogP4.43
TPSA96.01 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.94
LogP ≤ 54.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

6-[(2-chlorophenyl)methylamino]-N-(4-fluorophenyl)pyrimidine-4-carboxamide
CID 109348543
4-N-[(2-chlorophenyl)methyl]-6-N-ethylpyrimidine-4,6-diamine
CID 80784844
N-[(2-chlorophenyl)methyl]-6-[(2,5-difluorophenyl)methylsulfanyl]pyrimidin-4-amine
CID 95921288
2-[2-[2-(4-acetamidoanilino)-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]-N-[(2-chlorophenyl)methyl]acetamide
CID 16898708
N-(4-acetamidophenyl)-3-[(2-chlorophenyl)methylamino]propanamide
CID 109021579
6-[(2-chlorophenyl)methylamino]-N-(3,4-difluorophenyl)pyrimidine-4-carboxamide
CID 109348579
N-(4-acetylphenyl)-2-[(2-chlorophenyl)methylamino]pyridine-4-carboxamide
CID 109170839
N-[4-[(2-chlorophenyl)methylamino]phenyl]-2-phenylacetamide
CID 112982542
N-[4-[(2-chlorophenyl)methylamino]phenyl]-2-methoxyacetamide
CID 43717390
6-(1,3-benzodioxol-5-ylmethylsulfanyl)-N-[(2-chlorophenyl)methyl]pyrimidin-4-amine
CID 95921290
N-(3,4-dichlorophenyl)-2-pyridin-2-ylsulfanylacetamide
CID 670571
4-N-[(2-chlorophenyl)methyl]-6-N-(3-methylbutyl)pyrimidine-4,6-diamine
CID 112859886

Frequently Asked Questions

What is the IUPAC name of N-(4-acetamidophenyl)-2-[6-[(2-chlorophenyl)methylamino]pyrimidin-4-yl]sulfanylacetamide?
The IUPAC name of N-(4-acetamidophenyl)-2-[6-[(2-chlorophenyl)methylamino]pyrimidin-4-yl]sulfanylacetamide (CID 46396817) is N-(4-acetamidophenyl)-2-[6-[(2-chlorophenyl)methylamino]pyrimidin-4-yl]sulfanylacetamide.
What is the SMILES notation for N-(4-acetamidophenyl)-2-[6-[(2-chlorophenyl)methylamino]pyrimidin-4-yl]sulfanylacetamide?
The canonical SMILES for N-(4-acetamidophenyl)-2-[6-[(2-chlorophenyl)methylamino]pyrimidin-4-yl]sulfanylacetamide is CC(=O)Nc1ccc(NC(=O)CSc2cc(NCc3ccccc3Cl)ncn2)cc1.
What is the InChIKey of N-(4-acetamidophenyl)-2-[6-[(2-chlorophenyl)methylamino]pyrimidin-4-yl]sulfanylacetamide?
The InChIKey is OHKXUJZXTKIKBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClN5O2S/c1-14(28)26-16-6-8-17(9-7-16)27-20(29)12-30-21-10-19(24-13-25-21)23-11-15-4-2-3-5-18(15)22/h2-10,13H,11-12H2,1H3,(H,26,28)(H,27,29)(H,23,24,25).
What are the key properties of N-(4-acetamidophenyl)-2-[6-[(2-chlorophenyl)methylamino]pyrimidin-4-yl]sulfanylacetamide?
N-(4-acetamidophenyl)-2-[6-[(2-chlorophenyl)methylamino]pyrimidin-4-yl]sulfanylacetamide has a molecular weight of 441.94 g/mol, XLogP of 4.43, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-acetamidophenyl)-2-[6-[(2-chlorophenyl)methylamino]pyrimidin-4-yl]sulfanylacetamide is sourced from PubChem (CID 46396817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).