[2-[(6-methoxynaphthalen-2-yl)methyl-methylamino]-2-oxoethyl] 2-(furan-2-yl)-4-methyl-6-methylsulfanylpyrimidine-5-carboxylate

C26H25N3O5S — CID 46542954

IUPAC[2-[(6-methoxynaphthalen-2-yl)methyl-methylamino]-2-oxoethyl] 2-(furan-2-yl)-4-methyl-6-methylsulfanylpyrimidine-5-carboxylate
SMILESCOc1ccc2cc(CN(C)C(=O)COC(=O)c3c(C)nc(-c4ccco4)nc3SC)ccc2c1
InChIInChI=1S/C26H25N3O5S/c1-16-23(25(35-4)28-24(27-16)21-6-5-11-33-21)26(31)34-15-22(30)29(2)14-17-7-8-19-13-20(32-3)10-9-18(19)12-17/h5-13H,14-15H2,1-4H3
InChIKeyIJPNOEJCMPPCFW-UHFFFAOYSA-N
MW491.57 g/mol
LogP4.74
Rot. Bonds8

About [2-[(6-methoxynaphthalen-2-yl)methyl-methylamino]-2-oxoethyl] 2-(furan-2-yl)-4-methyl-6-methylsulfanylpyrimidine-5-carboxylate

[2-[(6-methoxynaphthalen-2-yl)methyl-methylamino]-2-oxoethyl] 2-(furan-2-yl)-4-methyl-6-methylsulfanylpyrimidine-5-carboxylate (PubChem CID 46542954) has the molecular formula C26H25N3O5S and a molecular weight of 491.57 g/mol. Its IUPAC name is [2-[(6-methoxynaphthalen-2-yl)methyl-methylamino]-2-oxoethyl] 2-(furan-2-yl)-4-methyl-6-methylsulfanylpyrimidine-5-carboxylate.

Molecular Properties

Compound Name[2-[(6-methoxynaphthalen-2-yl)methyl-methylamino]-2-oxoethyl] 2-(furan-2-yl)-4-methyl-6-methylsulfanylpyrimidine-5-carboxylate
PubChem CID46542954
Molecular FormulaC26H25N3O5S
Molecular Weight491.57 g/mol
Exact Mass491.15
IUPAC Name[2-[(6-methoxynaphthalen-2-yl)methyl-methylamino]-2-oxoethyl] 2-(furan-2-yl)-4-methyl-6-methylsulfanylpyrimidine-5-carboxylate
SMILESCOc1ccc2cc(CN(C)C(=O)COC(=O)c3c(C)nc(-c4ccco4)nc3SC)ccc2c1
InChIInChI=1S/C26H25N3O5S/c1-16-23(25(35-4)28-24(27-16)21-6-5-11-33-21)26(31)34-15-22(30)29(2)14-17-7-8-19-13-20(32-3)10-9-18(19)12-17/h5-13H,14-15H2,1-4H3
InChIKeyIJPNOEJCMPPCFW-UHFFFAOYSA-N
XLogP4.74
TPSA94.76 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.57
LogP ≤ 54.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

[2-[methyl(thiophen-2-ylmethyl)amino]-2-oxoethyl] 2-(furan-2-yl)-4-methyl-6-methylsulfanylpyrimidine-5-carboxylate
CID 46545487
[2-[di(propan-2-yl)amino]-2-oxoethyl] 2-(furan-2-yl)-4-methyl-6-methylsulfanylpyrimidine-5-carboxylate
CID 46531059
[2-[(4-methoxyphenyl)carbamoylamino]-2-oxoethyl] 2-(furan-2-yl)-4-methyl-6-methylsulfanylpyrimidine-5-carboxylate
CID 46531008
[2-[(6-methoxynaphthalen-2-yl)methyl-methylamino]-2-oxoethyl] 4-methoxybenzoate
CID 9011158
N-[(3-fluorophenyl)methyl]-2-(furan-2-yl)-N,4-dimethyl-6-methylsulfanylpyrimidine-5-carboxamide
CID 78844785
[2-[(6-methoxynaphthalen-2-yl)methyl-methylamino]-2-oxoethyl] 5-methylimidazo[1,2-a]pyridine-2-carboxylate
CID 40682077
(3-phenyl-1,2-oxazol-5-yl)methyl 2-(furan-2-yl)-4-methyl-6-methylsulfanylpyrimidine-5-carboxylate
CID 30765493
[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethyl] 2-(furan-2-yl)-4-methyl-6-methylsulfanylpyrimidine-5-carboxylate
CID 42944839
[2-(3-cyanoanilino)-2-oxoethyl] 2-(furan-2-yl)-4-methyl-6-methylsulfanylpyrimidine-5-carboxylate
CID 43047019
[2-[(6-acetyl-1,3-benzodioxol-5-yl)amino]-2-oxoethyl] 2-(furan-2-yl)-4-methyl-6-methylsulfanylpyrimidine-5-carboxylate
CID 30756926
[2-[(6-methoxynaphthalen-2-yl)methyl-methylamino]-2-oxoethyl] 4-acetamidobenzoate
CID 9015774
[5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl 2-(furan-2-yl)-4-methyl-6-methylsulfanylpyrimidine-5-carboxylate
CID 55530544

Frequently Asked Questions

What is the IUPAC name of [2-[(6-methoxynaphthalen-2-yl)methyl-methylamino]-2-oxoethyl] 2-(furan-2-yl)-4-methyl-6-methylsulfanylpyrimidine-5-carboxylate?
The IUPAC name of [2-[(6-methoxynaphthalen-2-yl)methyl-methylamino]-2-oxoethyl] 2-(furan-2-yl)-4-methyl-6-methylsulfanylpyrimidine-5-carboxylate (CID 46542954) is [2-[(6-methoxynaphthalen-2-yl)methyl-methylamino]-2-oxoethyl] 2-(furan-2-yl)-4-methyl-6-methylsulfanylpyrimidine-5-carboxylate.
What is the SMILES notation for [2-[(6-methoxynaphthalen-2-yl)methyl-methylamino]-2-oxoethyl] 2-(furan-2-yl)-4-methyl-6-methylsulfanylpyrimidine-5-carboxylate?
The canonical SMILES for [2-[(6-methoxynaphthalen-2-yl)methyl-methylamino]-2-oxoethyl] 2-(furan-2-yl)-4-methyl-6-methylsulfanylpyrimidine-5-carboxylate is COc1ccc2cc(CN(C)C(=O)COC(=O)c3c(C)nc(-c4ccco4)nc3SC)ccc2c1.
What is the InChIKey of [2-[(6-methoxynaphthalen-2-yl)methyl-methylamino]-2-oxoethyl] 2-(furan-2-yl)-4-methyl-6-methylsulfanylpyrimidine-5-carboxylate?
The InChIKey is IJPNOEJCMPPCFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N3O5S/c1-16-23(25(35-4)28-24(27-16)21-6-5-11-33-21)26(31)34-15-22(30)29(2)14-17-7-8-19-13-20(32-3)10-9-18(19)12-17/h5-13H,14-15H2,1-4H3.
What are the key properties of [2-[(6-methoxynaphthalen-2-yl)methyl-methylamino]-2-oxoethyl] 2-(furan-2-yl)-4-methyl-6-methylsulfanylpyrimidine-5-carboxylate?
[2-[(6-methoxynaphthalen-2-yl)methyl-methylamino]-2-oxoethyl] 2-(furan-2-yl)-4-methyl-6-methylsulfanylpyrimidine-5-carboxylate has a molecular weight of 491.57 g/mol, XLogP of 4.74, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(6-methoxynaphthalen-2-yl)methyl-methylamino]-2-oxoethyl] 2-(furan-2-yl)-4-methyl-6-methylsulfanylpyrimidine-5-carboxylate is sourced from PubChem (CID 46542954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).