tert-butyl 2-[4-[(3-chlorophenyl)carbamoylamino]phenyl]-4-morpholin-4-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate

C29H33ClN6O4 — CID 59239473

IUPACtert-butyl 2-[4-[(3-chlorophenyl)carbamoylamino]phenyl]-4-morpholin-4-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate
SMILESCC(C)(C)OC(=O)N1CCc2c(nc(-c3ccc(NC(=O)Nc4cccc(Cl)c4)cc3)nc2N2CCOCC2)C1
InChIInChI=1S/C29H33ClN6O4/c1-29(2,3)40-28(38)36-12-11-23-24(18-36)33-25(34-26(23)35-13-15-39-16-14-35)19-7-9-21(10-8-19)31-27(37)32-22-6-4-5-20(30)17-22/h4-10,17H,11-16,18H2,1-3H3,(H2,31,32,37)
InChIKeyODAXEZVHUVQDSG-UHFFFAOYSA-N
MW565.07 g/mol
LogP5.57
Rot. Bonds4

About tert-butyl 2-[4-[(3-chlorophenyl)carbamoylamino]phenyl]-4-morpholin-4-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate

tert-butyl 2-[4-[(3-chlorophenyl)carbamoylamino]phenyl]-4-morpholin-4-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate (PubChem CID 59239473) has the molecular formula C29H33ClN6O4 and a molecular weight of 565.07 g/mol. Its IUPAC name is tert-butyl 2-[4-[(3-chlorophenyl)carbamoylamino]phenyl]-4-morpholin-4-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[4-[(3-chlorophenyl)carbamoylamino]phenyl]-4-morpholin-4-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate
PubChem CID59239473
Molecular FormulaC29H33ClN6O4
Molecular Weight565.07 g/mol
Exact Mass564.23
IUPAC Nametert-butyl 2-[4-[(3-chlorophenyl)carbamoylamino]phenyl]-4-morpholin-4-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate
SMILESCC(C)(C)OC(=O)N1CCc2c(nc(-c3ccc(NC(=O)Nc4cccc(Cl)c4)cc3)nc2N2CCOCC2)C1
InChIInChI=1S/C29H33ClN6O4/c1-29(2,3)40-28(38)36-12-11-23-24(18-36)33-25(34-26(23)35-13-15-39-16-14-35)19-7-9-21(10-8-19)31-27(37)32-22-6-4-5-20(30)17-22/h4-10,17H,11-16,18H2,1-3H3,(H2,31,32,37)
InChIKeyODAXEZVHUVQDSG-UHFFFAOYSA-N
XLogP5.57
TPSA108.92 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.07
LogP ≤ 55.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[4-[(3-chlorophenyl)carbamoylamino]phenyl]-4-morpholin-4-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate?
The IUPAC name of tert-butyl 2-[4-[(3-chlorophenyl)carbamoylamino]phenyl]-4-morpholin-4-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate (CID 59239473) is tert-butyl 2-[4-[(3-chlorophenyl)carbamoylamino]phenyl]-4-morpholin-4-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate.
What is the SMILES notation for tert-butyl 2-[4-[(3-chlorophenyl)carbamoylamino]phenyl]-4-morpholin-4-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate?
The canonical SMILES for tert-butyl 2-[4-[(3-chlorophenyl)carbamoylamino]phenyl]-4-morpholin-4-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate is CC(C)(C)OC(=O)N1CCc2c(nc(-c3ccc(NC(=O)Nc4cccc(Cl)c4)cc3)nc2N2CCOCC2)C1.
What is the InChIKey of tert-butyl 2-[4-[(3-chlorophenyl)carbamoylamino]phenyl]-4-morpholin-4-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate?
The InChIKey is ODAXEZVHUVQDSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33ClN6O4/c1-29(2,3)40-28(38)36-12-11-23-24(18-36)33-25(34-26(23)35-13-15-39-16-14-35)19-7-9-21(10-8-19)31-27(37)32-22-6-4-5-20(30)17-22/h4-10,17H,11-16,18H2,1-3H3,(H2,31,32,37).
What are the key properties of tert-butyl 2-[4-[(3-chlorophenyl)carbamoylamino]phenyl]-4-morpholin-4-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate?
tert-butyl 2-[4-[(3-chlorophenyl)carbamoylamino]phenyl]-4-morpholin-4-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate has a molecular weight of 565.07 g/mol, XLogP of 5.57, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[4-[(3-chlorophenyl)carbamoylamino]phenyl]-4-morpholin-4-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate is sourced from PubChem (CID 59239473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).