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

C21H26N4O3S — CID 135521013

IUPACpropan-2-yl 5-[4-(dimethylamino)phenyl]-7-methyl-2-methylsulfanyl-4-oxo-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate
SMILESCSc1nc2c(c(=O)[nH]1)C(c1ccc(N(C)C)cc1)C(C(=O)OC(C)C)=C(C)N2
InChIInChI=1S/C21H26N4O3S/c1-11(2)28-20(27)15-12(3)22-18-17(19(26)24-21(23-18)29-6)16(15)13-7-9-14(10-8-13)25(4)5/h7-11,16H,1-6H3,(H2,22,23,24,26)
InChIKeyUUEQDDCIISLADJ-UHFFFAOYSA-N
MW414.53 g/mol
LogP3.34
Rot. Bonds5

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

propan-2-yl 5-[4-(dimethylamino)phenyl]-7-methyl-2-methylsulfanyl-4-oxo-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate (PubChem CID 135521013) has the molecular formula C21H26N4O3S and a molecular weight of 414.53 g/mol. Its IUPAC name is propan-2-yl 5-[4-(dimethylamino)phenyl]-7-methyl-2-methylsulfanyl-4-oxo-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 5-[4-(dimethylamino)phenyl]-7-methyl-2-methylsulfanyl-4-oxo-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate
PubChem CID135521013
Molecular FormulaC21H26N4O3S
Molecular Weight414.53 g/mol
Exact Mass414.17
IUPAC Namepropan-2-yl 5-[4-(dimethylamino)phenyl]-7-methyl-2-methylsulfanyl-4-oxo-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate
SMILESCSc1nc2c(c(=O)[nH]1)C(c1ccc(N(C)C)cc1)C(C(=O)OC(C)C)=C(C)N2
InChIInChI=1S/C21H26N4O3S/c1-11(2)28-20(27)15-12(3)22-18-17(19(26)24-21(23-18)29-6)16(15)13-7-9-14(10-8-13)25(4)5/h7-11,16H,1-6H3,(H2,22,23,24,26)
InChIKeyUUEQDDCIISLADJ-UHFFFAOYSA-N
XLogP3.34
TPSA87.32 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.53
LogP ≤ 53.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl 5-[4-(dimethylamino)phenyl]-7-methyl-2-methylsulfanyl-4-oxo-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate?
The IUPAC name of 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) is propan-2-yl 5-[4-(dimethylamino)phenyl]-7-methyl-2-methylsulfanyl-4-oxo-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate.
What is the SMILES notation for propan-2-yl 5-[4-(dimethylamino)phenyl]-7-methyl-2-methylsulfanyl-4-oxo-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate?
The canonical SMILES for propan-2-yl 5-[4-(dimethylamino)phenyl]-7-methyl-2-methylsulfanyl-4-oxo-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate is CSc1nc2c(c(=O)[nH]1)C(c1ccc(N(C)C)cc1)C(C(=O)OC(C)C)=C(C)N2.
What is the InChIKey of propan-2-yl 5-[4-(dimethylamino)phenyl]-7-methyl-2-methylsulfanyl-4-oxo-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate?
The InChIKey is UUEQDDCIISLADJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N4O3S/c1-11(2)28-20(27)15-12(3)22-18-17(19(26)24-21(23-18)29-6)16(15)13-7-9-14(10-8-13)25(4)5/h7-11,16H,1-6H3,(H2,22,23,24,26).
What are the key properties of propan-2-yl 5-[4-(dimethylamino)phenyl]-7-methyl-2-methylsulfanyl-4-oxo-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate?
propan-2-yl 5-[4-(dimethylamino)phenyl]-7-methyl-2-methylsulfanyl-4-oxo-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate has a molecular weight of 414.53 g/mol, XLogP of 3.34, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 5-[4-(dimethylamino)phenyl]-7-methyl-2-methylsulfanyl-4-oxo-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate is sourced from PubChem (CID 135521013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).