ethyl 2-(1,1-dimethyl-2,3-dihydroinden-5-yl)-4-[(4-methoxyphenyl)methylamino]-6-methylpyrimidine-5-carboxylate

C27H31N3O3 — CID 164760997

IUPACethyl 2-(1,1-dimethyl-2,3-dihydroinden-5-yl)-4-[(4-methoxyphenyl)methylamino]-6-methylpyrimidine-5-carboxylate
SMILESCCOC(=O)c1c(C)nc(-c2ccc3c(c2)CCC3(C)C)nc1NCc1ccc(OC)cc1
InChIInChI=1S/C27H31N3O3/c1-6-33-26(31)23-17(2)29-24(20-9-12-22-19(15-20)13-14-27(22,3)4)30-25(23)28-16-18-7-10-21(32-5)11-8-18/h7-12,15H,6,13-14,16H2,1-5H3,(H,28,29,30)
InChIKeyYAYXOWHEQCLPEM-UHFFFAOYSA-N
MW445.56 g/mol
LogP5.47
Rot. Bonds7

About ethyl 2-(1,1-dimethyl-2,3-dihydroinden-5-yl)-4-[(4-methoxyphenyl)methylamino]-6-methylpyrimidine-5-carboxylate

ethyl 2-(1,1-dimethyl-2,3-dihydroinden-5-yl)-4-[(4-methoxyphenyl)methylamino]-6-methylpyrimidine-5-carboxylate (PubChem CID 164760997) has the molecular formula C27H31N3O3 and a molecular weight of 445.56 g/mol. Its IUPAC name is ethyl 2-(1,1-dimethyl-2,3-dihydroinden-5-yl)-4-[(4-methoxyphenyl)methylamino]-6-methylpyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-(1,1-dimethyl-2,3-dihydroinden-5-yl)-4-[(4-methoxyphenyl)methylamino]-6-methylpyrimidine-5-carboxylate
PubChem CID164760997
Molecular FormulaC27H31N3O3
Molecular Weight445.56 g/mol
Exact Mass445.24
IUPAC Nameethyl 2-(1,1-dimethyl-2,3-dihydroinden-5-yl)-4-[(4-methoxyphenyl)methylamino]-6-methylpyrimidine-5-carboxylate
SMILESCCOC(=O)c1c(C)nc(-c2ccc3c(c2)CCC3(C)C)nc1NCc1ccc(OC)cc1
InChIInChI=1S/C27H31N3O3/c1-6-33-26(31)23-17(2)29-24(20-9-12-22-19(15-20)13-14-27(22,3)4)30-25(23)28-16-18-7-10-21(32-5)11-8-18/h7-12,15H,6,13-14,16H2,1-5H3,(H,28,29,30)
InChIKeyYAYXOWHEQCLPEM-UHFFFAOYSA-N
XLogP5.47
TPSA73.34 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.56
LogP ≤ 55.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(1,1-dimethyl-2,3-dihydroinden-5-yl)-4-[(4-methoxyphenyl)methylamino]-6-methylpyrimidine-5-carboxylate?
The IUPAC name of ethyl 2-(1,1-dimethyl-2,3-dihydroinden-5-yl)-4-[(4-methoxyphenyl)methylamino]-6-methylpyrimidine-5-carboxylate (CID 164760997) is ethyl 2-(1,1-dimethyl-2,3-dihydroinden-5-yl)-4-[(4-methoxyphenyl)methylamino]-6-methylpyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 2-(1,1-dimethyl-2,3-dihydroinden-5-yl)-4-[(4-methoxyphenyl)methylamino]-6-methylpyrimidine-5-carboxylate?
The canonical SMILES for ethyl 2-(1,1-dimethyl-2,3-dihydroinden-5-yl)-4-[(4-methoxyphenyl)methylamino]-6-methylpyrimidine-5-carboxylate is CCOC(=O)c1c(C)nc(-c2ccc3c(c2)CCC3(C)C)nc1NCc1ccc(OC)cc1.
What is the InChIKey of ethyl 2-(1,1-dimethyl-2,3-dihydroinden-5-yl)-4-[(4-methoxyphenyl)methylamino]-6-methylpyrimidine-5-carboxylate?
The InChIKey is YAYXOWHEQCLPEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N3O3/c1-6-33-26(31)23-17(2)29-24(20-9-12-22-19(15-20)13-14-27(22,3)4)30-25(23)28-16-18-7-10-21(32-5)11-8-18/h7-12,15H,6,13-14,16H2,1-5H3,(H,28,29,30).
What are the key properties of ethyl 2-(1,1-dimethyl-2,3-dihydroinden-5-yl)-4-[(4-methoxyphenyl)methylamino]-6-methylpyrimidine-5-carboxylate?
ethyl 2-(1,1-dimethyl-2,3-dihydroinden-5-yl)-4-[(4-methoxyphenyl)methylamino]-6-methylpyrimidine-5-carboxylate has a molecular weight of 445.56 g/mol, XLogP of 5.47, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(1,1-dimethyl-2,3-dihydroinden-5-yl)-4-[(4-methoxyphenyl)methylamino]-6-methylpyrimidine-5-carboxylate is sourced from PubChem (CID 164760997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).