N-[2-[2-[(4,5-dimethyl-6-oxo-1H-pyrimidin-2-yl)amino]-4,7-dimethylquinazolin-8-yl]sulfanylethyl]acetamide

C20H24N6O2S — CID 163705365

IUPACN-[2-[2-[(4,5-dimethyl-6-oxo-1H-pyrimidin-2-yl)amino]-4,7-dimethylquinazolin-8-yl]sulfanylethyl]acetamide
SMILESCC(=O)NCCSc1c(C)ccc2c(C)nc(Nc3nc(C)c(C)c(=O)[nH]3)nc12
InChIInChI=1S/C20H24N6O2S/c1-10-6-7-15-13(4)23-19(26-20-22-12(3)11(2)18(28)25-20)24-16(15)17(10)29-9-8-21-14(5)27/h6-7H,8-9H2,1-5H3,(H,21,27)(H2,22,23,24,25,26,28)
InChIKeyUAHPXSYMIMFKEP-UHFFFAOYSA-N
MW412.52 g/mol
LogP2.92
Rot. Bonds6

About N-[2-[2-[(4,5-dimethyl-6-oxo-1H-pyrimidin-2-yl)amino]-4,7-dimethylquinazolin-8-yl]sulfanylethyl]acetamide

N-[2-[2-[(4,5-dimethyl-6-oxo-1H-pyrimidin-2-yl)amino]-4,7-dimethylquinazolin-8-yl]sulfanylethyl]acetamide (PubChem CID 163705365) has the molecular formula C20H24N6O2S and a molecular weight of 412.52 g/mol. Its IUPAC name is N-[2-[2-[(4,5-dimethyl-6-oxo-1H-pyrimidin-2-yl)amino]-4,7-dimethylquinazolin-8-yl]sulfanylethyl]acetamide.

Molecular Properties

Compound NameN-[2-[2-[(4,5-dimethyl-6-oxo-1H-pyrimidin-2-yl)amino]-4,7-dimethylquinazolin-8-yl]sulfanylethyl]acetamide
PubChem CID163705365
Molecular FormulaC20H24N6O2S
Molecular Weight412.52 g/mol
Exact Mass412.17
IUPAC NameN-[2-[2-[(4,5-dimethyl-6-oxo-1H-pyrimidin-2-yl)amino]-4,7-dimethylquinazolin-8-yl]sulfanylethyl]acetamide
SMILESCC(=O)NCCSc1c(C)ccc2c(C)nc(Nc3nc(C)c(C)c(=O)[nH]3)nc12
InChIInChI=1S/C20H24N6O2S/c1-10-6-7-15-13(4)23-19(26-20-22-12(3)11(2)18(28)25-20)24-16(15)17(10)29-9-8-21-14(5)27/h6-7H,8-9H2,1-5H3,(H,21,27)(H2,22,23,24,25,26,28)
InChIKeyUAHPXSYMIMFKEP-UHFFFAOYSA-N
XLogP2.92
TPSA112.66 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.52
LogP ≤ 52.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-[2-[(4,5-dimethyl-6-oxo-1H-pyrimidin-2-yl)amino]-4,7-dimethylquinazolin-8-yl]sulfanylethyl]acetamide?
The IUPAC name of N-[2-[2-[(4,5-dimethyl-6-oxo-1H-pyrimidin-2-yl)amino]-4,7-dimethylquinazolin-8-yl]sulfanylethyl]acetamide (CID 163705365) is N-[2-[2-[(4,5-dimethyl-6-oxo-1H-pyrimidin-2-yl)amino]-4,7-dimethylquinazolin-8-yl]sulfanylethyl]acetamide.
What is the SMILES notation for N-[2-[2-[(4,5-dimethyl-6-oxo-1H-pyrimidin-2-yl)amino]-4,7-dimethylquinazolin-8-yl]sulfanylethyl]acetamide?
The canonical SMILES for N-[2-[2-[(4,5-dimethyl-6-oxo-1H-pyrimidin-2-yl)amino]-4,7-dimethylquinazolin-8-yl]sulfanylethyl]acetamide is CC(=O)NCCSc1c(C)ccc2c(C)nc(Nc3nc(C)c(C)c(=O)[nH]3)nc12.
What is the InChIKey of N-[2-[2-[(4,5-dimethyl-6-oxo-1H-pyrimidin-2-yl)amino]-4,7-dimethylquinazolin-8-yl]sulfanylethyl]acetamide?
The InChIKey is UAHPXSYMIMFKEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N6O2S/c1-10-6-7-15-13(4)23-19(26-20-22-12(3)11(2)18(28)25-20)24-16(15)17(10)29-9-8-21-14(5)27/h6-7H,8-9H2,1-5H3,(H,21,27)(H2,22,23,24,25,26,28).
What are the key properties of N-[2-[2-[(4,5-dimethyl-6-oxo-1H-pyrimidin-2-yl)amino]-4,7-dimethylquinazolin-8-yl]sulfanylethyl]acetamide?
N-[2-[2-[(4,5-dimethyl-6-oxo-1H-pyrimidin-2-yl)amino]-4,7-dimethylquinazolin-8-yl]sulfanylethyl]acetamide has a molecular weight of 412.52 g/mol, XLogP of 2.92, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-[(4,5-dimethyl-6-oxo-1H-pyrimidin-2-yl)amino]-4,7-dimethylquinazolin-8-yl]sulfanylethyl]acetamide is sourced from PubChem (CID 163705365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).