N-butyl-2-[4-[(4-methoxyphenyl)methylamino]quinazolin-2-yl]sulfanyl-N-methylacetamide

C23H28N4O2S — CID 4548500

IUPACN-butyl-2-[4-[(4-methoxyphenyl)methylamino]quinazolin-2-yl]sulfanyl-N-methylacetamide
SMILESCCCCN(C)C(=O)CSc1nc(NCc2ccc(OC)cc2)c2ccccc2n1
InChIInChI=1S/C23H28N4O2S/c1-4-5-14-27(2)21(28)16-30-23-25-20-9-7-6-8-19(20)22(26-23)24-15-17-10-12-18(29-3)13-11-17/h6-13H,4-5,14-16H2,1-3H3,(H,24,25,26)
InChIKeyWOFDPTADXVJQFL-UHFFFAOYSA-N
MW424.57 g/mol
LogP4.60
Rot. Bonds10

About N-butyl-2-[4-[(4-methoxyphenyl)methylamino]quinazolin-2-yl]sulfanyl-N-methylacetamide

N-butyl-2-[4-[(4-methoxyphenyl)methylamino]quinazolin-2-yl]sulfanyl-N-methylacetamide (PubChem CID 4548500) has the molecular formula C23H28N4O2S and a molecular weight of 424.57 g/mol. Its IUPAC name is N-butyl-2-[4-[(4-methoxyphenyl)methylamino]quinazolin-2-yl]sulfanyl-N-methylacetamide.

Molecular Properties

Compound NameN-butyl-2-[4-[(4-methoxyphenyl)methylamino]quinazolin-2-yl]sulfanyl-N-methylacetamide
PubChem CID4548500
Molecular FormulaC23H28N4O2S
Molecular Weight424.57 g/mol
Exact Mass424.19
IUPAC NameN-butyl-2-[4-[(4-methoxyphenyl)methylamino]quinazolin-2-yl]sulfanyl-N-methylacetamide
SMILESCCCCN(C)C(=O)CSc1nc(NCc2ccc(OC)cc2)c2ccccc2n1
InChIInChI=1S/C23H28N4O2S/c1-4-5-14-27(2)21(28)16-30-23-25-20-9-7-6-8-19(20)22(26-23)24-15-17-10-12-18(29-3)13-11-17/h6-13H,4-5,14-16H2,1-3H3,(H,24,25,26)
InChIKeyWOFDPTADXVJQFL-UHFFFAOYSA-N
XLogP4.60
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.57
LogP ≤ 54.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-butyl-2-[4-[(4-methoxyphenyl)methylamino]quinazolin-2-yl]sulfanyl-N-methylacetamide?
The IUPAC name of N-butyl-2-[4-[(4-methoxyphenyl)methylamino]quinazolin-2-yl]sulfanyl-N-methylacetamide (CID 4548500) is N-butyl-2-[4-[(4-methoxyphenyl)methylamino]quinazolin-2-yl]sulfanyl-N-methylacetamide.
What is the SMILES notation for N-butyl-2-[4-[(4-methoxyphenyl)methylamino]quinazolin-2-yl]sulfanyl-N-methylacetamide?
The canonical SMILES for N-butyl-2-[4-[(4-methoxyphenyl)methylamino]quinazolin-2-yl]sulfanyl-N-methylacetamide is CCCCN(C)C(=O)CSc1nc(NCc2ccc(OC)cc2)c2ccccc2n1.
What is the InChIKey of N-butyl-2-[4-[(4-methoxyphenyl)methylamino]quinazolin-2-yl]sulfanyl-N-methylacetamide?
The InChIKey is WOFDPTADXVJQFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N4O2S/c1-4-5-14-27(2)21(28)16-30-23-25-20-9-7-6-8-19(20)22(26-23)24-15-17-10-12-18(29-3)13-11-17/h6-13H,4-5,14-16H2,1-3H3,(H,24,25,26).
What are the key properties of N-butyl-2-[4-[(4-methoxyphenyl)methylamino]quinazolin-2-yl]sulfanyl-N-methylacetamide?
N-butyl-2-[4-[(4-methoxyphenyl)methylamino]quinazolin-2-yl]sulfanyl-N-methylacetamide has a molecular weight of 424.57 g/mol, XLogP of 4.60, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-2-[4-[(4-methoxyphenyl)methylamino]quinazolin-2-yl]sulfanyl-N-methylacetamide is sourced from PubChem (CID 4548500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).