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

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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).