2-[[2-amino-6-(ethylamino)pyrimidin-4-yl]sulfanylmethyl]-5-methyl-3-(2-methylphenyl)quinazolin-4-one

C23H24N6OS — CID 10224770

IUPAC2-[[2-amino-6-(ethylamino)pyrimidin-4-yl]sulfanylmethyl]-5-methyl-3-(2-methylphenyl)quinazolin-4-one
SMILESCCNc1cc(SCc2nc3cccc(C)c3c(=O)n2-c2ccccc2C)nc(N)n1
InChIInChI=1S/C23H24N6OS/c1-4-25-18-12-20(28-23(24)27-18)31-13-19-26-16-10-7-9-15(3)21(16)22(30)29(19)17-11-6-5-8-14(17)2/h5-12H,4,13H2,1-3H3,(H3,24,25,27,28)
InChIKeyQBNVCRIYUPVQIH-UHFFFAOYSA-N
MW432.55 g/mol
LogP4.10
Rot. Bonds6

About 2-[[2-amino-6-(ethylamino)pyrimidin-4-yl]sulfanylmethyl]-5-methyl-3-(2-methylphenyl)quinazolin-4-one

2-[[2-amino-6-(ethylamino)pyrimidin-4-yl]sulfanylmethyl]-5-methyl-3-(2-methylphenyl)quinazolin-4-one (PubChem CID 10224770) has the molecular formula C23H24N6OS and a molecular weight of 432.55 g/mol. Its IUPAC name is 2-[[2-amino-6-(ethylamino)pyrimidin-4-yl]sulfanylmethyl]-5-methyl-3-(2-methylphenyl)quinazolin-4-one.

Molecular Properties

Compound Name2-[[2-amino-6-(ethylamino)pyrimidin-4-yl]sulfanylmethyl]-5-methyl-3-(2-methylphenyl)quinazolin-4-one
PubChem CID10224770
Molecular FormulaC23H24N6OS
Molecular Weight432.55 g/mol
Exact Mass432.17
IUPAC Name2-[[2-amino-6-(ethylamino)pyrimidin-4-yl]sulfanylmethyl]-5-methyl-3-(2-methylphenyl)quinazolin-4-one
SMILESCCNc1cc(SCc2nc3cccc(C)c3c(=O)n2-c2ccccc2C)nc(N)n1
InChIInChI=1S/C23H24N6OS/c1-4-25-18-12-20(28-23(24)27-18)31-13-19-26-16-10-7-9-15(3)21(16)22(30)29(19)17-11-6-5-8-14(17)2/h5-12H,4,13H2,1-3H3,(H3,24,25,27,28)
InChIKeyQBNVCRIYUPVQIH-UHFFFAOYSA-N
XLogP4.10
TPSA98.72 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.55
LogP ≤ 54.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-amino-6-(ethylamino)pyrimidin-4-yl]sulfanylmethyl]-5-methyl-3-(2-methylphenyl)quinazolin-4-one?
The IUPAC name of 2-[[2-amino-6-(ethylamino)pyrimidin-4-yl]sulfanylmethyl]-5-methyl-3-(2-methylphenyl)quinazolin-4-one (CID 10224770) is 2-[[2-amino-6-(ethylamino)pyrimidin-4-yl]sulfanylmethyl]-5-methyl-3-(2-methylphenyl)quinazolin-4-one.
What is the SMILES notation for 2-[[2-amino-6-(ethylamino)pyrimidin-4-yl]sulfanylmethyl]-5-methyl-3-(2-methylphenyl)quinazolin-4-one?
The canonical SMILES for 2-[[2-amino-6-(ethylamino)pyrimidin-4-yl]sulfanylmethyl]-5-methyl-3-(2-methylphenyl)quinazolin-4-one is CCNc1cc(SCc2nc3cccc(C)c3c(=O)n2-c2ccccc2C)nc(N)n1.
What is the InChIKey of 2-[[2-amino-6-(ethylamino)pyrimidin-4-yl]sulfanylmethyl]-5-methyl-3-(2-methylphenyl)quinazolin-4-one?
The InChIKey is QBNVCRIYUPVQIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N6OS/c1-4-25-18-12-20(28-23(24)27-18)31-13-19-26-16-10-7-9-15(3)21(16)22(30)29(19)17-11-6-5-8-14(17)2/h5-12H,4,13H2,1-3H3,(H3,24,25,27,28).
What are the key properties of 2-[[2-amino-6-(ethylamino)pyrimidin-4-yl]sulfanylmethyl]-5-methyl-3-(2-methylphenyl)quinazolin-4-one?
2-[[2-amino-6-(ethylamino)pyrimidin-4-yl]sulfanylmethyl]-5-methyl-3-(2-methylphenyl)quinazolin-4-one has a molecular weight of 432.55 g/mol, XLogP of 4.10, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-amino-6-(ethylamino)pyrimidin-4-yl]sulfanylmethyl]-5-methyl-3-(2-methylphenyl)quinazolin-4-one is sourced from PubChem (CID 10224770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).