ethyl 5-[(6R)-7-[4-chloro-3-(trifluoromethyl)benzoyl]-6-methyl-4-oxo-2-(propan-2-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-3-yl]pyrazine-2-carboxylate

C26H26ClF3N6O4 — CID 155113335

IUPACethyl 5-[(6R)-7-[4-chloro-3-(trifluoromethyl)benzoyl]-6-methyl-4-oxo-2-(propan-2-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-3-yl]pyrazine-2-carboxylate
SMILESCCOC(=O)c1cnc(-n2c(NC(C)C)nc3c(c2=O)C[C@@H](C)N(C(=O)c2ccc(Cl)c(C(F)(F)F)c2)C3)cn1
InChIInChI=1S/C26H26ClF3N6O4/c1-5-40-24(39)19-10-32-21(11-31-19)36-23(38)16-8-14(4)35(12-20(16)34-25(36)33-13(2)3)22(37)15-6-7-18(27)17(9-15)26(28,29)30/h6-7,9-11,13-14H,5,8,12H2,1-4H3,(H,33,34)/t14-/m1/s1
InChIKeyBZWAQZOBYHKMQM-CQSZACIVSA-N
MW578.98 g/mol
LogP4.28
Rot. Bonds6

About ethyl 5-[(6R)-7-[4-chloro-3-(trifluoromethyl)benzoyl]-6-methyl-4-oxo-2-(propan-2-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-3-yl]pyrazine-2-carboxylate

ethyl 5-[(6R)-7-[4-chloro-3-(trifluoromethyl)benzoyl]-6-methyl-4-oxo-2-(propan-2-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-3-yl]pyrazine-2-carboxylate (PubChem CID 155113335) has the molecular formula C26H26ClF3N6O4 and a molecular weight of 578.98 g/mol. Its IUPAC name is ethyl 5-[(6R)-7-[4-chloro-3-(trifluoromethyl)benzoyl]-6-methyl-4-oxo-2-(propan-2-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-3-yl]pyrazine-2-carboxylate.

Molecular Properties

Compound Nameethyl 5-[(6R)-7-[4-chloro-3-(trifluoromethyl)benzoyl]-6-methyl-4-oxo-2-(propan-2-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-3-yl]pyrazine-2-carboxylate
PubChem CID155113335
Molecular FormulaC26H26ClF3N6O4
Molecular Weight578.98 g/mol
Exact Mass578.17
IUPAC Nameethyl 5-[(6R)-7-[4-chloro-3-(trifluoromethyl)benzoyl]-6-methyl-4-oxo-2-(propan-2-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-3-yl]pyrazine-2-carboxylate
SMILESCCOC(=O)c1cnc(-n2c(NC(C)C)nc3c(c2=O)C[C@@H](C)N(C(=O)c2ccc(Cl)c(C(F)(F)F)c2)C3)cn1
InChIInChI=1S/C26H26ClF3N6O4/c1-5-40-24(39)19-10-32-21(11-31-19)36-23(38)16-8-14(4)35(12-20(16)34-25(36)33-13(2)3)22(37)15-6-7-18(27)17(9-15)26(28,29)30/h6-7,9-11,13-14H,5,8,12H2,1-4H3,(H,33,34)/t14-/m1/s1
InChIKeyBZWAQZOBYHKMQM-CQSZACIVSA-N
XLogP4.28
TPSA119.31 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500578.98
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze ethyl 5-[(6R)-7-[4-chloro-3-(trifluoromethyl)benzoyl]-6-methyl-4-oxo-2-(propan-2-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-3-yl]pyrazine-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-[(6R)-7-[4-chloro-3-(trifluoromethyl)benzoyl]-6-methyl-4-oxo-2-(propan-2-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-3-yl]pyrazine-2-carboxylate?
The IUPAC name of ethyl 5-[(6R)-7-[4-chloro-3-(trifluoromethyl)benzoyl]-6-methyl-4-oxo-2-(propan-2-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-3-yl]pyrazine-2-carboxylate (CID 155113335) is ethyl 5-[(6R)-7-[4-chloro-3-(trifluoromethyl)benzoyl]-6-methyl-4-oxo-2-(propan-2-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-3-yl]pyrazine-2-carboxylate.
What is the SMILES notation for ethyl 5-[(6R)-7-[4-chloro-3-(trifluoromethyl)benzoyl]-6-methyl-4-oxo-2-(propan-2-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-3-yl]pyrazine-2-carboxylate?
The canonical SMILES for ethyl 5-[(6R)-7-[4-chloro-3-(trifluoromethyl)benzoyl]-6-methyl-4-oxo-2-(propan-2-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-3-yl]pyrazine-2-carboxylate is CCOC(=O)c1cnc(-n2c(NC(C)C)nc3c(c2=O)C[C@@H](C)N(C(=O)c2ccc(Cl)c(C(F)(F)F)c2)C3)cn1.
What is the InChIKey of ethyl 5-[(6R)-7-[4-chloro-3-(trifluoromethyl)benzoyl]-6-methyl-4-oxo-2-(propan-2-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-3-yl]pyrazine-2-carboxylate?
The InChIKey is BZWAQZOBYHKMQM-CQSZACIVSA-N. The full InChI is InChI=1S/C26H26ClF3N6O4/c1-5-40-24(39)19-10-32-21(11-31-19)36-23(38)16-8-14(4)35(12-20(16)34-25(36)33-13(2)3)22(37)15-6-7-18(27)17(9-15)26(28,29)30/h6-7,9-11,13-14H,5,8,12H2,1-4H3,(H,33,34)/t14-/m1/s1.
What are the key properties of ethyl 5-[(6R)-7-[4-chloro-3-(trifluoromethyl)benzoyl]-6-methyl-4-oxo-2-(propan-2-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-3-yl]pyrazine-2-carboxylate?
ethyl 5-[(6R)-7-[4-chloro-3-(trifluoromethyl)benzoyl]-6-methyl-4-oxo-2-(propan-2-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-3-yl]pyrazine-2-carboxylate has a molecular weight of 578.98 g/mol, XLogP of 4.28, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[(6R)-7-[4-chloro-3-(trifluoromethyl)benzoyl]-6-methyl-4-oxo-2-(propan-2-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-3-yl]pyrazine-2-carboxylate is sourced from PubChem (CID 155113335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).