methyl 3-cyclopropyl-4-[(3-ethyl-4-oxoquinazolin-2-yl)sulfanylmethyl]-2-oxo-6-phenyl-1,6-dihydropyrimidine-5-carboxylate

C26H26N4O4S — CID 24653056

IUPACmethyl 3-cyclopropyl-4-[(3-ethyl-4-oxoquinazolin-2-yl)sulfanylmethyl]-2-oxo-6-phenyl-1,6-dihydropyrimidine-5-carboxylate
SMILESCCn1c(SCC2=C(C(=O)OC)C(c3ccccc3)NC(=O)N2C2CC2)nc2ccccc2c1=O
InChIInChI=1S/C26H26N4O4S/c1-3-29-23(31)18-11-7-8-12-19(18)27-26(29)35-15-20-21(24(32)34-2)22(16-9-5-4-6-10-16)28-25(33)30(20)17-13-14-17/h4-12,17,22H,3,13-15H2,1-2H3,(H,28,33)
InChIKeyYCNVIQAMJVNPQO-UHFFFAOYSA-N
MW490.59 g/mol
LogP3.86
Rot. Bonds7

About methyl 3-cyclopropyl-4-[(3-ethyl-4-oxoquinazolin-2-yl)sulfanylmethyl]-2-oxo-6-phenyl-1,6-dihydropyrimidine-5-carboxylate

methyl 3-cyclopropyl-4-[(3-ethyl-4-oxoquinazolin-2-yl)sulfanylmethyl]-2-oxo-6-phenyl-1,6-dihydropyrimidine-5-carboxylate (PubChem CID 24653056) has the molecular formula C26H26N4O4S and a molecular weight of 490.59 g/mol. Its IUPAC name is methyl 3-cyclopropyl-4-[(3-ethyl-4-oxoquinazolin-2-yl)sulfanylmethyl]-2-oxo-6-phenyl-1,6-dihydropyrimidine-5-carboxylate.

Molecular Properties

Compound Namemethyl 3-cyclopropyl-4-[(3-ethyl-4-oxoquinazolin-2-yl)sulfanylmethyl]-2-oxo-6-phenyl-1,6-dihydropyrimidine-5-carboxylate
PubChem CID24653056
Molecular FormulaC26H26N4O4S
Molecular Weight490.59 g/mol
Exact Mass490.17
IUPAC Namemethyl 3-cyclopropyl-4-[(3-ethyl-4-oxoquinazolin-2-yl)sulfanylmethyl]-2-oxo-6-phenyl-1,6-dihydropyrimidine-5-carboxylate
SMILESCCn1c(SCC2=C(C(=O)OC)C(c3ccccc3)NC(=O)N2C2CC2)nc2ccccc2c1=O
InChIInChI=1S/C26H26N4O4S/c1-3-29-23(31)18-11-7-8-12-19(18)27-26(29)35-15-20-21(24(32)34-2)22(16-9-5-4-6-10-16)28-25(33)30(20)17-13-14-17/h4-12,17,22H,3,13-15H2,1-2H3,(H,28,33)
InChIKeyYCNVIQAMJVNPQO-UHFFFAOYSA-N
XLogP3.86
TPSA93.53 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.59
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze methyl 3-cyclopropyl-4-[(3-ethyl-4-oxoquinazolin-2-yl)sulfanylmethyl]-2-oxo-6-phenyl-1,6-dihydropyrimidine-5-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

methyl 3-cyclopropyl-4-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanylmethyl]-2-oxo-6-phenyl-1,6-dihydropyrimidine-5-carboxylate
CID 24653156
methyl 3-cyclopropyl-2-oxo-6-phenyl-4-[(4-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,6-dihydropyrimidine-5-carboxylate
CID 24653031
methyl (6R)-3-cyclopropyl-4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-2-oxo-6-phenyl-1,6-dihydropyrimidine-5-carboxylate
CID 30798424
methyl 3-cyclopropyl-4-[[4-methyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-2-oxo-6-phenyl-1,6-dihydropyrimidine-5-carboxylate
CID 24653106
methyl (6S)-3-cyclopropyl-4-(diethylcarbamothioylsulfanylmethyl)-2-oxo-6-phenyl-1,6-dihydropyrimidine-5-carboxylate
CID 30749999
methyl 3-[(3-ethyl-4-oxoquinazolin-2-yl)sulfanylmethyl]benzoate
CID 7876216
4-[(3-ethyl-4-oxoquinazolin-2-yl)sulfanylmethyl]benzoic acid
CID 45471479
ethyl 6-[(3-ethyl-4-oxoquinazolin-2-yl)sulfanylmethyl]-2-oxo-4-thiophen-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 42902462
3-ethyl-2-[[4-(hydroxymethyl)phenyl]methylsulfanyl]quinazolin-4-one
CID 110005199
3-ethyl-2-(naphthalen-1-ylmethylsulfanyl)quinazolin-4-one
CID 977444
(2S)-N-cyclopropyl-2-(3-ethyl-4-oxoquinazolin-2-yl)sulfanylpropanamide
CID 7876048
3-(3-ethyl-4-oxoquinazolin-2-yl)sulfanyl-N-phenylpropanamide
CID 23832964

Frequently Asked Questions

What is the IUPAC name of methyl 3-cyclopropyl-4-[(3-ethyl-4-oxoquinazolin-2-yl)sulfanylmethyl]-2-oxo-6-phenyl-1,6-dihydropyrimidine-5-carboxylate?
The IUPAC name of methyl 3-cyclopropyl-4-[(3-ethyl-4-oxoquinazolin-2-yl)sulfanylmethyl]-2-oxo-6-phenyl-1,6-dihydropyrimidine-5-carboxylate (CID 24653056) is methyl 3-cyclopropyl-4-[(3-ethyl-4-oxoquinazolin-2-yl)sulfanylmethyl]-2-oxo-6-phenyl-1,6-dihydropyrimidine-5-carboxylate.
What is the SMILES notation for methyl 3-cyclopropyl-4-[(3-ethyl-4-oxoquinazolin-2-yl)sulfanylmethyl]-2-oxo-6-phenyl-1,6-dihydropyrimidine-5-carboxylate?
The canonical SMILES for methyl 3-cyclopropyl-4-[(3-ethyl-4-oxoquinazolin-2-yl)sulfanylmethyl]-2-oxo-6-phenyl-1,6-dihydropyrimidine-5-carboxylate is CCn1c(SCC2=C(C(=O)OC)C(c3ccccc3)NC(=O)N2C2CC2)nc2ccccc2c1=O.
What is the InChIKey of methyl 3-cyclopropyl-4-[(3-ethyl-4-oxoquinazolin-2-yl)sulfanylmethyl]-2-oxo-6-phenyl-1,6-dihydropyrimidine-5-carboxylate?
The InChIKey is YCNVIQAMJVNPQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N4O4S/c1-3-29-23(31)18-11-7-8-12-19(18)27-26(29)35-15-20-21(24(32)34-2)22(16-9-5-4-6-10-16)28-25(33)30(20)17-13-14-17/h4-12,17,22H,3,13-15H2,1-2H3,(H,28,33).
What are the key properties of methyl 3-cyclopropyl-4-[(3-ethyl-4-oxoquinazolin-2-yl)sulfanylmethyl]-2-oxo-6-phenyl-1,6-dihydropyrimidine-5-carboxylate?
methyl 3-cyclopropyl-4-[(3-ethyl-4-oxoquinazolin-2-yl)sulfanylmethyl]-2-oxo-6-phenyl-1,6-dihydropyrimidine-5-carboxylate has a molecular weight of 490.59 g/mol, XLogP of 3.86, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-cyclopropyl-4-[(3-ethyl-4-oxoquinazolin-2-yl)sulfanylmethyl]-2-oxo-6-phenyl-1,6-dihydropyrimidine-5-carboxylate is sourced from PubChem (CID 24653056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).