6-amino-1-benzyl-5-[2-(3-hexyl-4-oxoquinazolin-2-yl)sulfanylacetyl]-3-methylpyrimidine-2,4-dione

C28H31N5O4S — CID 16534766

IUPAC6-amino-1-benzyl-5-[2-(3-hexyl-4-oxoquinazolin-2-yl)sulfanylacetyl]-3-methylpyrimidine-2,4-dione
SMILESCCCCCCn1c(SCC(=O)c2c(N)n(Cc3ccccc3)c(=O)n(C)c2=O)nc2ccccc2c1=O
InChIInChI=1S/C28H31N5O4S/c1-3-4-5-11-16-32-25(35)20-14-9-10-15-21(20)30-27(32)38-18-22(34)23-24(29)33(28(37)31(2)26(23)36)17-19-12-7-6-8-13-19/h6-10,12-15H,3-5,11,16-18,29H2,1-2H3
InChIKeyYWNWLCQQBTZPJY-UHFFFAOYSA-N
MW533.65 g/mol
LogP3.44
Rot. Bonds11

About 6-amino-1-benzyl-5-[2-(3-hexyl-4-oxoquinazolin-2-yl)sulfanylacetyl]-3-methylpyrimidine-2,4-dione

6-amino-1-benzyl-5-[2-(3-hexyl-4-oxoquinazolin-2-yl)sulfanylacetyl]-3-methylpyrimidine-2,4-dione (PubChem CID 16534766) has the molecular formula C28H31N5O4S and a molecular weight of 533.65 g/mol. Its IUPAC name is 6-amino-1-benzyl-5-[2-(3-hexyl-4-oxoquinazolin-2-yl)sulfanylacetyl]-3-methylpyrimidine-2,4-dione.

Molecular Properties

Compound Name6-amino-1-benzyl-5-[2-(3-hexyl-4-oxoquinazolin-2-yl)sulfanylacetyl]-3-methylpyrimidine-2,4-dione
PubChem CID16534766
Molecular FormulaC28H31N5O4S
Molecular Weight533.65 g/mol
Exact Mass533.21
IUPAC Name6-amino-1-benzyl-5-[2-(3-hexyl-4-oxoquinazolin-2-yl)sulfanylacetyl]-3-methylpyrimidine-2,4-dione
SMILESCCCCCCn1c(SCC(=O)c2c(N)n(Cc3ccccc3)c(=O)n(C)c2=O)nc2ccccc2c1=O
InChIInChI=1S/C28H31N5O4S/c1-3-4-5-11-16-32-25(35)20-14-9-10-15-21(20)30-27(32)38-18-22(34)23-24(29)33(28(37)31(2)26(23)36)17-19-12-7-6-8-13-19/h6-10,12-15H,3-5,11,16-18,29H2,1-2H3
InChIKeyYWNWLCQQBTZPJY-UHFFFAOYSA-N
XLogP3.44
TPSA121.98 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.65
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 6-amino-1-benzyl-5-[2-(3-hexyl-4-oxoquinazolin-2-yl)sulfanylacetyl]-3-methylpyrimidine-2,4-dione with MolForge

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Launch Full Analysis

Related Compounds

6-amino-5-[2-(3-hexyl-4-oxoquinazolin-2-yl)sulfanylacetyl]-3-methyl-1-propylpyrimidine-2,4-dione
CID 16534778
6-amino-3-methyl-1-(2-methylpropyl)-5-[2-(4-oxo-3-propylquinazolin-2-yl)sulfanylacetyl]pyrimidine-2,4-dione
CID 16535636
6-amino-1-benzyl-3-methyl-5-[2-(4-methylquinolin-2-yl)sulfanylacetyl]pyrimidine-2,4-dione
CID 4644691
2-(3-hexyl-4-oxoquinazolin-2-yl)sulfanylacetamide
CID 2595117
6-amino-3-methyl-5-[2-(3-methyl-4-oxoquinazolin-2-yl)sulfanylacetyl]-1-(2-methylpropyl)pyrimidine-2,4-dione
CID 4304150
6-amino-1-benzyl-3-methyl-5-[2-(1-phenyltetrazol-5-yl)sulfanylacetyl]pyrimidine-2,4-dione
CID 2467925
2-[2-(1-benzofuran-2-yl)-2-oxoethyl]sulfanyl-3-butylquinazolin-4-one
CID 9329608
6-amino-3-methyl-5-[2-(2-methylquinazolin-4-yl)sulfanylacetyl]-1-propylpyrimidine-2,4-dione
CID 7145291
6-amino-5-[2-[(4-benzyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-3-methyl-1-propylpyrimidine-2,4-dione
CID 2504021
3-butyl-2-(2-oxo-2-thiophen-2-ylethyl)sulfanylquinazolin-4-one
CID 7856825
2-(3-butyl-4-oxoquinazolin-2-yl)sulfanyl-N-carbamoylacetamide
CID 2691088
6-amino-1-benzyl-3-methyl-5-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)acetyl]pyrimidine-2,4-dione
CID 4797268

Frequently Asked Questions

What is the IUPAC name of 6-amino-1-benzyl-5-[2-(3-hexyl-4-oxoquinazolin-2-yl)sulfanylacetyl]-3-methylpyrimidine-2,4-dione?
The IUPAC name of 6-amino-1-benzyl-5-[2-(3-hexyl-4-oxoquinazolin-2-yl)sulfanylacetyl]-3-methylpyrimidine-2,4-dione (CID 16534766) is 6-amino-1-benzyl-5-[2-(3-hexyl-4-oxoquinazolin-2-yl)sulfanylacetyl]-3-methylpyrimidine-2,4-dione.
What is the SMILES notation for 6-amino-1-benzyl-5-[2-(3-hexyl-4-oxoquinazolin-2-yl)sulfanylacetyl]-3-methylpyrimidine-2,4-dione?
The canonical SMILES for 6-amino-1-benzyl-5-[2-(3-hexyl-4-oxoquinazolin-2-yl)sulfanylacetyl]-3-methylpyrimidine-2,4-dione is CCCCCCn1c(SCC(=O)c2c(N)n(Cc3ccccc3)c(=O)n(C)c2=O)nc2ccccc2c1=O.
What is the InChIKey of 6-amino-1-benzyl-5-[2-(3-hexyl-4-oxoquinazolin-2-yl)sulfanylacetyl]-3-methylpyrimidine-2,4-dione?
The InChIKey is YWNWLCQQBTZPJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N5O4S/c1-3-4-5-11-16-32-25(35)20-14-9-10-15-21(20)30-27(32)38-18-22(34)23-24(29)33(28(37)31(2)26(23)36)17-19-12-7-6-8-13-19/h6-10,12-15H,3-5,11,16-18,29H2,1-2H3.
What are the key properties of 6-amino-1-benzyl-5-[2-(3-hexyl-4-oxoquinazolin-2-yl)sulfanylacetyl]-3-methylpyrimidine-2,4-dione?
6-amino-1-benzyl-5-[2-(3-hexyl-4-oxoquinazolin-2-yl)sulfanylacetyl]-3-methylpyrimidine-2,4-dione has a molecular weight of 533.65 g/mol, XLogP of 3.44, 11 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-1-benzyl-5-[2-(3-hexyl-4-oxoquinazolin-2-yl)sulfanylacetyl]-3-methylpyrimidine-2,4-dione is sourced from PubChem (CID 16534766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).