6-amino-5-[2-[3-[2-(cyclohexen-1-yl)ethyl]-4-oxoquinazolin-2-yl]sulfanylacetyl]-1-cyclopropylpyrimidine-2,4-dione

C25H27N5O4S — CID 24521243

IUPAC6-amino-5-[2-[3-[2-(cyclohexen-1-yl)ethyl]-4-oxoquinazolin-2-yl]sulfanylacetyl]-1-cyclopropylpyrimidine-2,4-dione
SMILESNc1c(C(=O)CSc2nc3ccccc3c(=O)n2CCC2=CCCCC2)c(=O)[nH]c(=O)n1C1CC1
InChIInChI=1S/C25H27N5O4S/c26-21-20(22(32)28-24(34)30(21)16-10-11-16)19(31)14-35-25-27-18-9-5-4-8-17(18)23(33)29(25)13-12-15-6-2-1-3-7-15/h4-6,8-9,16H,1-3,7,10-14,26H2,(H,28,32,34)
InChIKeyREJVWAJRENPCHW-UHFFFAOYSA-N
MW493.59 g/mol
LogP3.03
Rot. Bonds8

About 6-amino-5-[2-[3-[2-(cyclohexen-1-yl)ethyl]-4-oxoquinazolin-2-yl]sulfanylacetyl]-1-cyclopropylpyrimidine-2,4-dione

6-amino-5-[2-[3-[2-(cyclohexen-1-yl)ethyl]-4-oxoquinazolin-2-yl]sulfanylacetyl]-1-cyclopropylpyrimidine-2,4-dione (PubChem CID 24521243) has the molecular formula C25H27N5O4S and a molecular weight of 493.59 g/mol. Its IUPAC name is 6-amino-5-[2-[3-[2-(cyclohexen-1-yl)ethyl]-4-oxoquinazolin-2-yl]sulfanylacetyl]-1-cyclopropylpyrimidine-2,4-dione.

Molecular Properties

Compound Name6-amino-5-[2-[3-[2-(cyclohexen-1-yl)ethyl]-4-oxoquinazolin-2-yl]sulfanylacetyl]-1-cyclopropylpyrimidine-2,4-dione
PubChem CID24521243
Molecular FormulaC25H27N5O4S
Molecular Weight493.59 g/mol
Exact Mass493.18
IUPAC Name6-amino-5-[2-[3-[2-(cyclohexen-1-yl)ethyl]-4-oxoquinazolin-2-yl]sulfanylacetyl]-1-cyclopropylpyrimidine-2,4-dione
SMILESNc1c(C(=O)CSc2nc3ccccc3c(=O)n2CCC2=CCCCC2)c(=O)[nH]c(=O)n1C1CC1
InChIInChI=1S/C25H27N5O4S/c26-21-20(22(32)28-24(34)30(21)16-10-11-16)19(31)14-35-25-27-18-9-5-4-8-17(18)23(33)29(25)13-12-15-6-2-1-3-7-15/h4-6,8-9,16H,1-3,7,10-14,26H2,(H,28,32,34)
InChIKeyREJVWAJRENPCHW-UHFFFAOYSA-N
XLogP3.03
TPSA132.84 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.59
LogP ≤ 53.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

6-amino-1-cyclopropyl-5-[2-[1-(2-phenylethyl)benzimidazol-2-yl]sulfanylacetyl]pyrimidine-2,4-dione
CID 25341475
6-amino-1-cyclopropyl-5-[2-[3-[(2R)-1-methoxypropan-2-yl]-4-oxoquinazolin-2-yl]sulfanylacetyl]pyrimidine-2,4-dione
CID 40814465
6-amino-1-cyclopropyl-5-[2-[3-(3,5-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]pyrimidine-2,4-dione
CID 24518376
3-[2-(cyclohexen-1-yl)ethyl]-2-[2-(2-methoxyphenyl)-2-oxoethyl]sulfanylquinazolin-4-one
CID 16544630
6-amino-1-cyclopropyl-5-[2-[3-(2,4-difluorophenyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]pyrimidine-2,4-dione
CID 24518374
3-[2-(cyclohexen-1-yl)ethyl]-2-[2-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-oxoethyl]sulfanylquinazolin-4-one
CID 4660964
2-[3-[2-(cyclohexen-1-yl)ethyl]-4-oxoquinazolin-2-yl]sulfanyl-N-(2-methylphenyl)acetamide
CID 4797874
(2S)-2-[3-[2-(cyclohexen-1-yl)ethyl]-4-oxoquinazolin-2-yl]sulfanylpropanamide
CID 2682489
3-[2-(cyclohexen-1-yl)ethyl]-2-(pyridin-4-ylmethylsulfanyl)quinazolin-4-one
CID 4151608
(2R)-2-[3-[2-(cyclohexen-1-yl)ethyl]-4-oxoquinazolin-2-yl]sulfanyl-N-cyclopentylpropanamide
CID 7582219
2-[3-[2-(cyclohexen-1-yl)ethyl]-4-oxoquinazolin-2-yl]sulfanyl-N-pentan-2-ylacetamide
CID 16544638
6-amino-1-cyclopropyl-5-(2-quinolin-2-ylsulfanylacetyl)pyrimidine-2,4-dione
CID 9360293

Frequently Asked Questions

What is the IUPAC name of 6-amino-5-[2-[3-[2-(cyclohexen-1-yl)ethyl]-4-oxoquinazolin-2-yl]sulfanylacetyl]-1-cyclopropylpyrimidine-2,4-dione?
The IUPAC name of 6-amino-5-[2-[3-[2-(cyclohexen-1-yl)ethyl]-4-oxoquinazolin-2-yl]sulfanylacetyl]-1-cyclopropylpyrimidine-2,4-dione (CID 24521243) is 6-amino-5-[2-[3-[2-(cyclohexen-1-yl)ethyl]-4-oxoquinazolin-2-yl]sulfanylacetyl]-1-cyclopropylpyrimidine-2,4-dione.
What is the SMILES notation for 6-amino-5-[2-[3-[2-(cyclohexen-1-yl)ethyl]-4-oxoquinazolin-2-yl]sulfanylacetyl]-1-cyclopropylpyrimidine-2,4-dione?
The canonical SMILES for 6-amino-5-[2-[3-[2-(cyclohexen-1-yl)ethyl]-4-oxoquinazolin-2-yl]sulfanylacetyl]-1-cyclopropylpyrimidine-2,4-dione is Nc1c(C(=O)CSc2nc3ccccc3c(=O)n2CCC2=CCCCC2)c(=O)[nH]c(=O)n1C1CC1.
What is the InChIKey of 6-amino-5-[2-[3-[2-(cyclohexen-1-yl)ethyl]-4-oxoquinazolin-2-yl]sulfanylacetyl]-1-cyclopropylpyrimidine-2,4-dione?
The InChIKey is REJVWAJRENPCHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N5O4S/c26-21-20(22(32)28-24(34)30(21)16-10-11-16)19(31)14-35-25-27-18-9-5-4-8-17(18)23(33)29(25)13-12-15-6-2-1-3-7-15/h4-6,8-9,16H,1-3,7,10-14,26H2,(H,28,32,34).
What are the key properties of 6-amino-5-[2-[3-[2-(cyclohexen-1-yl)ethyl]-4-oxoquinazolin-2-yl]sulfanylacetyl]-1-cyclopropylpyrimidine-2,4-dione?
6-amino-5-[2-[3-[2-(cyclohexen-1-yl)ethyl]-4-oxoquinazolin-2-yl]sulfanylacetyl]-1-cyclopropylpyrimidine-2,4-dione has a molecular weight of 493.59 g/mol, XLogP of 3.03, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-5-[2-[3-[2-(cyclohexen-1-yl)ethyl]-4-oxoquinazolin-2-yl]sulfanylacetyl]-1-cyclopropylpyrimidine-2,4-dione is sourced from PubChem (CID 24521243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).