tert-butyl 2-[1-[2-(3-fluorophenyl)-3,7-dimethyl-4-oxopyrido[1,2-a]pyrimidin-9-yl]ethylamino]benzoate

C29H30FN3O3 — CID 171520367

IUPACtert-butyl 2-[1-[2-(3-fluorophenyl)-3,7-dimethyl-4-oxopyrido[1,2-a]pyrimidin-9-yl]ethylamino]benzoate
SMILESCc1cc(C(C)Nc2ccccc2C(=O)OC(C)(C)C)c2nc(-c3cccc(F)c3)c(C)c(=O)n2c1
InChIInChI=1S/C29H30FN3O3/c1-17-14-23(19(3)31-24-13-8-7-12-22(24)28(35)36-29(4,5)6)26-32-25(18(2)27(34)33(26)16-17)20-10-9-11-21(30)15-20/h7-16,19,31H,1-6H3
InChIKeySZHDCQGJNMJIGU-UHFFFAOYSA-N
MW487.58 g/mol
LogP6.25
Rot. Bonds5

About tert-butyl 2-[1-[2-(3-fluorophenyl)-3,7-dimethyl-4-oxopyrido[1,2-a]pyrimidin-9-yl]ethylamino]benzoate

tert-butyl 2-[1-[2-(3-fluorophenyl)-3,7-dimethyl-4-oxopyrido[1,2-a]pyrimidin-9-yl]ethylamino]benzoate (PubChem CID 171520367) has the molecular formula C29H30FN3O3 and a molecular weight of 487.58 g/mol. Its IUPAC name is tert-butyl 2-[1-[2-(3-fluorophenyl)-3,7-dimethyl-4-oxopyrido[1,2-a]pyrimidin-9-yl]ethylamino]benzoate.

Molecular Properties

Compound Nametert-butyl 2-[1-[2-(3-fluorophenyl)-3,7-dimethyl-4-oxopyrido[1,2-a]pyrimidin-9-yl]ethylamino]benzoate
PubChem CID171520367
Molecular FormulaC29H30FN3O3
Molecular Weight487.58 g/mol
Exact Mass487.23
IUPAC Nametert-butyl 2-[1-[2-(3-fluorophenyl)-3,7-dimethyl-4-oxopyrido[1,2-a]pyrimidin-9-yl]ethylamino]benzoate
SMILESCc1cc(C(C)Nc2ccccc2C(=O)OC(C)(C)C)c2nc(-c3cccc(F)c3)c(C)c(=O)n2c1
InChIInChI=1S/C29H30FN3O3/c1-17-14-23(19(3)31-24-13-8-7-12-22(24)28(35)36-29(4,5)6)26-32-25(18(2)27(34)33(26)16-17)20-10-9-11-21(30)15-20/h7-16,19,31H,1-6H3
InChIKeySZHDCQGJNMJIGU-UHFFFAOYSA-N
XLogP6.25
TPSA72.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.58
LogP ≤ 56.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze tert-butyl 2-[1-[2-(3-fluorophenyl)-3,7-dimethyl-4-oxopyrido[1,2-a]pyrimidin-9-yl]ethylamino]benzoate with MolForge

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Related Compounds

Azd-6482
CID 44137675
Benzoic acid, o-(2-methyl-3-(4(3H)-quinazolinonyl)), methyl ester
CID 16175
Benzyl N-{[4-(4-Oxo-3,4-Dihydroquinazolin-2-Yl)phenyl]methyl}carbamate
CID 135566971
2-((1-(7-methyl-2-morpholino-4-oxo-4H-pyrido[1,2-a]pyrimidin-9-yl)ethyl)amino)benzoic acid
CID 10364098
AZD6482 (S-isomer)
CID 57789333
Methyl 2-(4-oxoquinazolin-3(4H)-yl)benzoate
CID 317906
PI3K|A-IN-22
CID 168255584
2-[[(1R)-1-(3-cyano-7-methyl-4-oxo-2-piperidin-1-ylpyrido[1,2-a]pyrimidin-9-yl)ethyl]amino]benzoic acid
CID 170971057
ethyl 2-({N-[(4-oxoquinazolin-3(4H)-yl)acetyl]-beta-alanyl}amino)benzoate
CID 3243383
tert-butyl 2-(4,5-dihydro-1H-imidazol-2-ylmethylamino)benzoate
CID 44329703
2-[[4-(Dimethylamino)phenyl]methylamino]-3,1-benzoxazin-4-one
CID 44362890
Anisotine
CID 442884

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[1-[2-(3-fluorophenyl)-3,7-dimethyl-4-oxopyrido[1,2-a]pyrimidin-9-yl]ethylamino]benzoate?
The IUPAC name of tert-butyl 2-[1-[2-(3-fluorophenyl)-3,7-dimethyl-4-oxopyrido[1,2-a]pyrimidin-9-yl]ethylamino]benzoate (CID 171520367) is tert-butyl 2-[1-[2-(3-fluorophenyl)-3,7-dimethyl-4-oxopyrido[1,2-a]pyrimidin-9-yl]ethylamino]benzoate.
What is the SMILES notation for tert-butyl 2-[1-[2-(3-fluorophenyl)-3,7-dimethyl-4-oxopyrido[1,2-a]pyrimidin-9-yl]ethylamino]benzoate?
The canonical SMILES for tert-butyl 2-[1-[2-(3-fluorophenyl)-3,7-dimethyl-4-oxopyrido[1,2-a]pyrimidin-9-yl]ethylamino]benzoate is Cc1cc(C(C)Nc2ccccc2C(=O)OC(C)(C)C)c2nc(-c3cccc(F)c3)c(C)c(=O)n2c1.
What is the InChIKey of tert-butyl 2-[1-[2-(3-fluorophenyl)-3,7-dimethyl-4-oxopyrido[1,2-a]pyrimidin-9-yl]ethylamino]benzoate?
The InChIKey is SZHDCQGJNMJIGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30FN3O3/c1-17-14-23(19(3)31-24-13-8-7-12-22(24)28(35)36-29(4,5)6)26-32-25(18(2)27(34)33(26)16-17)20-10-9-11-21(30)15-20/h7-16,19,31H,1-6H3.
What are the key properties of tert-butyl 2-[1-[2-(3-fluorophenyl)-3,7-dimethyl-4-oxopyrido[1,2-a]pyrimidin-9-yl]ethylamino]benzoate?
tert-butyl 2-[1-[2-(3-fluorophenyl)-3,7-dimethyl-4-oxopyrido[1,2-a]pyrimidin-9-yl]ethylamino]benzoate has a molecular weight of 487.58 g/mol, XLogP of 6.25, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[1-[2-(3-fluorophenyl)-3,7-dimethyl-4-oxopyrido[1,2-a]pyrimidin-9-yl]ethylamino]benzoate is sourced from PubChem (CID 171520367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).