propan-2-yl 2-benzylsulfanyl-5-[4-(dimethylamino)phenyl]-7-methyl-4-oxo-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate

C27H30N4O3S — CID 135449758

IUPACpropan-2-yl 2-benzylsulfanyl-5-[4-(dimethylamino)phenyl]-7-methyl-4-oxo-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate
SMILESCC1=C(C(=O)OC(C)C)C(c2ccc(N(C)C)cc2)c2c(nc(SCc3ccccc3)[nH]c2=O)N1
InChIInChI=1S/C27H30N4O3S/c1-16(2)34-26(33)21-17(3)28-24-23(22(21)19-11-13-20(14-12-19)31(4)5)25(32)30-27(29-24)35-15-18-9-7-6-8-10-18/h6-14,16,22H,15H2,1-5H3,(H2,28,29,30,32)
InChIKeyKCHWDIZSFFCLSK-UHFFFAOYSA-N
MW490.63 g/mol
LogP4.91
Rot. Bonds7

About propan-2-yl 2-benzylsulfanyl-5-[4-(dimethylamino)phenyl]-7-methyl-4-oxo-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate

propan-2-yl 2-benzylsulfanyl-5-[4-(dimethylamino)phenyl]-7-methyl-4-oxo-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate (PubChem CID 135449758) has the molecular formula C27H30N4O3S and a molecular weight of 490.63 g/mol. Its IUPAC name is propan-2-yl 2-benzylsulfanyl-5-[4-(dimethylamino)phenyl]-7-methyl-4-oxo-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 2-benzylsulfanyl-5-[4-(dimethylamino)phenyl]-7-methyl-4-oxo-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate
PubChem CID135449758
Molecular FormulaC27H30N4O3S
Molecular Weight490.63 g/mol
Exact Mass490.20
IUPAC Namepropan-2-yl 2-benzylsulfanyl-5-[4-(dimethylamino)phenyl]-7-methyl-4-oxo-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate
SMILESCC1=C(C(=O)OC(C)C)C(c2ccc(N(C)C)cc2)c2c(nc(SCc3ccccc3)[nH]c2=O)N1
InChIInChI=1S/C27H30N4O3S/c1-16(2)34-26(33)21-17(3)28-24-23(22(21)19-11-13-20(14-12-19)31(4)5)25(32)30-27(29-24)35-15-18-9-7-6-8-10-18/h6-14,16,22H,15H2,1-5H3,(H2,28,29,30,32)
InChIKeyKCHWDIZSFFCLSK-UHFFFAOYSA-N
XLogP4.91
TPSA87.32 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.63
LogP ≤ 54.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

propan-2-yl 5-[4-(dimethylamino)phenyl]-2-ethylsulfanyl-7-methyl-4-oxo-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate
CID 135481992
propan-2-yl 5-[4-(dimethylamino)phenyl]-7-methyl-2-methylsulfanyl-4-oxo-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate
CID 135521013
ethyl 2-benzylsulfanyl-7-methyl-4-oxo-5-(4-propan-2-ylphenyl)-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate
CID 135510475
methyl 2-benzylsulfanyl-7-methyl-4-oxo-5-(4-propan-2-ylphenyl)-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate
CID 135408908
methyl (5R)-2-benzylsulfanyl-5-(4-methoxyphenyl)-7-methyl-4-oxo-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate
CID 136718201
propan-2-yl 2-[(2-fluorophenyl)methylsulfanyl]-7-methyl-4-oxo-5-(4-phenylmethoxyphenyl)-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate
CID 135498220
propan-2-yl 7-methyl-5-(4-methylphenyl)-2-methylsulfanyl-4-oxo-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate
CID 135505889
propan-2-yl 5-(4-ethoxyphenyl)-2-[(2-fluorophenyl)methylsulfanyl]-7-methyl-4-oxo-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate
CID 135460888
methyl 2-benzylsulfanyl-5-(3,4-dimethoxyphenyl)-7-methyl-4-oxo-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate
CID 135460892
propan-2-yl (5R)-5-(4-chlorophenyl)-7-methyl-4-oxo-2-propylsulfanyl-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate
CID 135957835
(5R)-2-benzylsulfanyl-5-[4-(dimethylamino)phenyl]-3,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-4,6-dione
CID 136772240
propan-2-yl 7-methyl-2-(2-methylpropylsulfanyl)-4-oxo-5-pyridin-3-yl-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate
CID 135657957

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-benzylsulfanyl-5-[4-(dimethylamino)phenyl]-7-methyl-4-oxo-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate?
The IUPAC name of propan-2-yl 2-benzylsulfanyl-5-[4-(dimethylamino)phenyl]-7-methyl-4-oxo-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate (CID 135449758) is propan-2-yl 2-benzylsulfanyl-5-[4-(dimethylamino)phenyl]-7-methyl-4-oxo-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate.
What is the SMILES notation for propan-2-yl 2-benzylsulfanyl-5-[4-(dimethylamino)phenyl]-7-methyl-4-oxo-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate?
The canonical SMILES for propan-2-yl 2-benzylsulfanyl-5-[4-(dimethylamino)phenyl]-7-methyl-4-oxo-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate is CC1=C(C(=O)OC(C)C)C(c2ccc(N(C)C)cc2)c2c(nc(SCc3ccccc3)[nH]c2=O)N1.
What is the InChIKey of propan-2-yl 2-benzylsulfanyl-5-[4-(dimethylamino)phenyl]-7-methyl-4-oxo-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate?
The InChIKey is KCHWDIZSFFCLSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N4O3S/c1-16(2)34-26(33)21-17(3)28-24-23(22(21)19-11-13-20(14-12-19)31(4)5)25(32)30-27(29-24)35-15-18-9-7-6-8-10-18/h6-14,16,22H,15H2,1-5H3,(H2,28,29,30,32).
What are the key properties of propan-2-yl 2-benzylsulfanyl-5-[4-(dimethylamino)phenyl]-7-methyl-4-oxo-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate?
propan-2-yl 2-benzylsulfanyl-5-[4-(dimethylamino)phenyl]-7-methyl-4-oxo-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate has a molecular weight of 490.63 g/mol, XLogP of 4.91, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2-benzylsulfanyl-5-[4-(dimethylamino)phenyl]-7-methyl-4-oxo-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate is sourced from PubChem (CID 135449758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).