6-[[3-(4-butan-2-ylphenyl)-7-chloro-4-oxoquinazolin-2-yl]sulfanylmethyl]-1,3-dimethylpyrimidine-2,4-dione

C25H25ClN4O3S — CID 24577752

IUPAC6-[[3-(4-butan-2-ylphenyl)-7-chloro-4-oxoquinazolin-2-yl]sulfanylmethyl]-1,3-dimethylpyrimidine-2,4-dione
SMILESCCC(C)c1ccc(-n2c(SCc3cc(=O)n(C)c(=O)n3C)nc3cc(Cl)ccc3c2=O)cc1
InChIInChI=1S/C25H25ClN4O3S/c1-5-15(2)16-6-9-18(10-7-16)30-23(32)20-11-8-17(26)12-21(20)27-24(30)34-14-19-13-22(31)29(4)25(33)28(19)3/h6-13,15H,5,14H2,1-4H3
InChIKeyZPFNBFZNCSVHFD-UHFFFAOYSA-N
MW497.02 g/mol
LogP4.24
Rot. Bonds6

About 6-[[3-(4-butan-2-ylphenyl)-7-chloro-4-oxoquinazolin-2-yl]sulfanylmethyl]-1,3-dimethylpyrimidine-2,4-dione

6-[[3-(4-butan-2-ylphenyl)-7-chloro-4-oxoquinazolin-2-yl]sulfanylmethyl]-1,3-dimethylpyrimidine-2,4-dione (PubChem CID 24577752) has the molecular formula C25H25ClN4O3S and a molecular weight of 497.02 g/mol. Its IUPAC name is 6-[[3-(4-butan-2-ylphenyl)-7-chloro-4-oxoquinazolin-2-yl]sulfanylmethyl]-1,3-dimethylpyrimidine-2,4-dione.

Molecular Properties

Compound Name6-[[3-(4-butan-2-ylphenyl)-7-chloro-4-oxoquinazolin-2-yl]sulfanylmethyl]-1,3-dimethylpyrimidine-2,4-dione
PubChem CID24577752
Molecular FormulaC25H25ClN4O3S
Molecular Weight497.02 g/mol
Exact Mass496.13
IUPAC Name6-[[3-(4-butan-2-ylphenyl)-7-chloro-4-oxoquinazolin-2-yl]sulfanylmethyl]-1,3-dimethylpyrimidine-2,4-dione
SMILESCCC(C)c1ccc(-n2c(SCc3cc(=O)n(C)c(=O)n3C)nc3cc(Cl)ccc3c2=O)cc1
InChIInChI=1S/C25H25ClN4O3S/c1-5-15(2)16-6-9-18(10-7-16)30-23(32)20-11-8-17(26)12-21(20)27-24(30)34-14-19-13-22(31)29(4)25(33)28(19)3/h6-13,15H,5,14H2,1-4H3
InChIKeyZPFNBFZNCSVHFD-UHFFFAOYSA-N
XLogP4.24
TPSA78.89 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.02
LogP ≤ 54.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 6-[[3-(4-butan-2-ylphenyl)-7-chloro-4-oxoquinazolin-2-yl]sulfanylmethyl]-1,3-dimethylpyrimidine-2,4-dione with MolForge

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Launch Full Analysis

Related Compounds

(2S)-2-[3-[4-[(2S)-butan-2-yl]phenyl]-7-chloro-4-oxoquinazolin-2-yl]sulfanylpropanenitrile
CID 7908293
(2R)-2-[3-[4-[(2S)-butan-2-yl]phenyl]-7-chloro-4-oxoquinazolin-2-yl]sulfanylpropanamide
CID 2669698
(2R)-2-[3-[4-[(2S)-butan-2-yl]phenyl]-7-chloro-4-oxoquinazolin-2-yl]sulfanyl-N-carbamoylpropanamide
CID 2648054
3-[3-(4-butan-2-ylphenyl)-7-chloro-4-oxoquinazolin-2-yl]sulfanyl-N-carbamoylpropanamide
CID 24587625
2-[3-(4-butan-2-ylphenyl)-7-chloro-4-oxoquinazolin-2-yl]sulfanyl-N-(ethylcarbamoyl)propanamide
CID 3409635
6-[[7-chloro-3-(2-methoxyethyl)-4-oxoquinazolin-2-yl]sulfanylmethyl]-1,3-dimethylpyrimidine-2,4-dione
CID 55479682
2-[3-[4-[(2R)-butan-2-yl]phenyl]-6-chloro-4-oxoquinazolin-2-yl]sulfanylacetonitrile
CID 7358934
N-[4-[2-[3-[4-[(2R)-butan-2-yl]phenyl]-7-chloro-4-oxoquinazolin-2-yl]sulfanylacetyl]phenyl]-3-methylbutanamide
CID 2471501
(2S)-2-[3-[4-[(2R)-butan-2-yl]phenyl]-6-chloro-4-oxoquinazolin-2-yl]sulfanylpropanenitrile
CID 7358930
7-chloro-3-(4-chlorophenyl)-2-(2-oxopropylsulfanyl)quinazolin-4-one
CID 3500107
7-chloro-3-(4-chlorophenyl)-2-[(5-methyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]quinazolin-4-one
CID 42985377
2-[7-chloro-3-(4-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N,N-bis(2-methylpropyl)acetamide
CID 5199700

Frequently Asked Questions

What is the IUPAC name of 6-[[3-(4-butan-2-ylphenyl)-7-chloro-4-oxoquinazolin-2-yl]sulfanylmethyl]-1,3-dimethylpyrimidine-2,4-dione?
The IUPAC name of 6-[[3-(4-butan-2-ylphenyl)-7-chloro-4-oxoquinazolin-2-yl]sulfanylmethyl]-1,3-dimethylpyrimidine-2,4-dione (CID 24577752) is 6-[[3-(4-butan-2-ylphenyl)-7-chloro-4-oxoquinazolin-2-yl]sulfanylmethyl]-1,3-dimethylpyrimidine-2,4-dione.
What is the SMILES notation for 6-[[3-(4-butan-2-ylphenyl)-7-chloro-4-oxoquinazolin-2-yl]sulfanylmethyl]-1,3-dimethylpyrimidine-2,4-dione?
The canonical SMILES for 6-[[3-(4-butan-2-ylphenyl)-7-chloro-4-oxoquinazolin-2-yl]sulfanylmethyl]-1,3-dimethylpyrimidine-2,4-dione is CCC(C)c1ccc(-n2c(SCc3cc(=O)n(C)c(=O)n3C)nc3cc(Cl)ccc3c2=O)cc1.
What is the InChIKey of 6-[[3-(4-butan-2-ylphenyl)-7-chloro-4-oxoquinazolin-2-yl]sulfanylmethyl]-1,3-dimethylpyrimidine-2,4-dione?
The InChIKey is ZPFNBFZNCSVHFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25ClN4O3S/c1-5-15(2)16-6-9-18(10-7-16)30-23(32)20-11-8-17(26)12-21(20)27-24(30)34-14-19-13-22(31)29(4)25(33)28(19)3/h6-13,15H,5,14H2,1-4H3.
What are the key properties of 6-[[3-(4-butan-2-ylphenyl)-7-chloro-4-oxoquinazolin-2-yl]sulfanylmethyl]-1,3-dimethylpyrimidine-2,4-dione?
6-[[3-(4-butan-2-ylphenyl)-7-chloro-4-oxoquinazolin-2-yl]sulfanylmethyl]-1,3-dimethylpyrimidine-2,4-dione has a molecular weight of 497.02 g/mol, XLogP of 4.24, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[3-(4-butan-2-ylphenyl)-7-chloro-4-oxoquinazolin-2-yl]sulfanylmethyl]-1,3-dimethylpyrimidine-2,4-dione is sourced from PubChem (CID 24577752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).