N-(5-chloro-2,4-dimethoxyphenyl)-2-(2-methylpyrimido[4,5-d]pyrimidin-5-yl)sulfanylacetamide

C17H16ClN5O3S — CID 50841064

IUPACN-(5-chloro-2,4-dimethoxyphenyl)-2-(2-methylpyrimido[4,5-d]pyrimidin-5-yl)sulfanylacetamide
SMILESCOc1cc(OC)c(NC(=O)CSc2ncnc3nc(C)ncc23)cc1Cl
InChIInChI=1S/C17H16ClN5O3S/c1-9-19-6-10-16(22-9)20-8-21-17(10)27-7-15(24)23-12-4-11(18)13(25-2)5-14(12)26-3/h4-6,8H,7H2,1-3H3,(H,23,24)
InChIKeySOCXIRNOOUDKIX-UHFFFAOYSA-N
MW405.87 g/mol
LogP3.13
Rot. Bonds6

About N-(5-chloro-2,4-dimethoxyphenyl)-2-(2-methylpyrimido[4,5-d]pyrimidin-5-yl)sulfanylacetamide

N-(5-chloro-2,4-dimethoxyphenyl)-2-(2-methylpyrimido[4,5-d]pyrimidin-5-yl)sulfanylacetamide (PubChem CID 50841064) has the molecular formula C17H16ClN5O3S and a molecular weight of 405.87 g/mol. Its IUPAC name is N-(5-chloro-2,4-dimethoxyphenyl)-2-(2-methylpyrimido[4,5-d]pyrimidin-5-yl)sulfanylacetamide.

Molecular Properties

Compound NameN-(5-chloro-2,4-dimethoxyphenyl)-2-(2-methylpyrimido[4,5-d]pyrimidin-5-yl)sulfanylacetamide
PubChem CID50841064
Molecular FormulaC17H16ClN5O3S
Molecular Weight405.87 g/mol
Exact Mass405.07
IUPAC NameN-(5-chloro-2,4-dimethoxyphenyl)-2-(2-methylpyrimido[4,5-d]pyrimidin-5-yl)sulfanylacetamide
SMILESCOc1cc(OC)c(NC(=O)CSc2ncnc3nc(C)ncc23)cc1Cl
InChIInChI=1S/C17H16ClN5O3S/c1-9-19-6-10-16(22-9)20-8-21-17(10)27-7-15(24)23-12-4-11(18)13(25-2)5-14(12)26-3/h4-6,8H,7H2,1-3H3,(H,23,24)
InChIKeySOCXIRNOOUDKIX-UHFFFAOYSA-N
XLogP3.13
TPSA99.12 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.87
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

N-(5-chloro-2-methylphenyl)-2-[2-(4-methoxyphenyl)pyrimido[4,5-d]pyrimidin-5-yl]sulfanylacetamide
CID 50841083
N-(5-chloro-2,4-dimethoxyphenyl)-2-(2-methylsulfanyl-5-oxopyrimido[4,5-d]pyrimidin-6-yl)acetamide
CID 46290307
N-(4-chloro-2-methoxy-5-methylphenyl)-2-[(2-pyrrolidin-1-yl-[1,3]thiazolo[4,5-d]pyrimidin-7-yl)sulfanyl]acetamide
CID 52999575
2-amino-N-(5-chloro-2,4-dimethoxyphenyl)acetamide
CID 24690060
N-(5-chloro-2,4-dimethoxyphenyl)-2-[(4-oxo-5-phenyl-1H-pyrazolo[5,4-d]pyrimidin-6-yl)sulfanyl]acetamide
CID 18558607
N-(5-chloro-2,4-dimethoxyphenyl)-2-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide
CID 18284884
N-(2,4-dimethoxyphenyl)-2-(6-methylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetamide
CID 6459909
N-(5-chloro-2,4-dimethoxyphenyl)-2-(pyridin-3-ylmethylsulfanyl)acetamide
CID 55666455
2-[2-(5-chloro-2,4-dimethoxyanilino)-2-oxoethyl]sulfanyl-N-(4-methoxyphenyl)acetamide
CID 26877190
N-(5-chloro-2,4-dimethoxyphenyl)-2-methoxyacetamide
CID 836298
N-(4-chloro-2-methoxy-5-methylphenyl)-2-[[2-[(3R)-3-methylpiperidin-1-yl]-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]sulfanyl]acetamide
CID 93072188
2-[[5,6-bis(furan-2-yl)-1,2,4-triazin-3-yl]sulfanyl]-N-(5-chloro-2,4-dimethoxyphenyl)acetamide
CID 6403399

Frequently Asked Questions

What is the IUPAC name of N-(5-chloro-2,4-dimethoxyphenyl)-2-(2-methylpyrimido[4,5-d]pyrimidin-5-yl)sulfanylacetamide?
The IUPAC name of N-(5-chloro-2,4-dimethoxyphenyl)-2-(2-methylpyrimido[4,5-d]pyrimidin-5-yl)sulfanylacetamide (CID 50841064) is N-(5-chloro-2,4-dimethoxyphenyl)-2-(2-methylpyrimido[4,5-d]pyrimidin-5-yl)sulfanylacetamide.
What is the SMILES notation for N-(5-chloro-2,4-dimethoxyphenyl)-2-(2-methylpyrimido[4,5-d]pyrimidin-5-yl)sulfanylacetamide?
The canonical SMILES for N-(5-chloro-2,4-dimethoxyphenyl)-2-(2-methylpyrimido[4,5-d]pyrimidin-5-yl)sulfanylacetamide is COc1cc(OC)c(NC(=O)CSc2ncnc3nc(C)ncc23)cc1Cl.
What is the InChIKey of N-(5-chloro-2,4-dimethoxyphenyl)-2-(2-methylpyrimido[4,5-d]pyrimidin-5-yl)sulfanylacetamide?
The InChIKey is SOCXIRNOOUDKIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClN5O3S/c1-9-19-6-10-16(22-9)20-8-21-17(10)27-7-15(24)23-12-4-11(18)13(25-2)5-14(12)26-3/h4-6,8H,7H2,1-3H3,(H,23,24).
What are the key properties of N-(5-chloro-2,4-dimethoxyphenyl)-2-(2-methylpyrimido[4,5-d]pyrimidin-5-yl)sulfanylacetamide?
N-(5-chloro-2,4-dimethoxyphenyl)-2-(2-methylpyrimido[4,5-d]pyrimidin-5-yl)sulfanylacetamide has a molecular weight of 405.87 g/mol, XLogP of 3.13, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-chloro-2,4-dimethoxyphenyl)-2-(2-methylpyrimido[4,5-d]pyrimidin-5-yl)sulfanylacetamide is sourced from PubChem (CID 50841064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).