tert-butyl 2-(5-chloro-2-fluorophenyl)-4-[(3-methyl-4-pyridinyl)methyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate

C25H26ClFN4O2 — CID 58866039

IUPACtert-butyl 2-(5-chloro-2-fluorophenyl)-4-[(3-methyl-4-pyridinyl)methyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate
SMILESCc1cnccc1Cc1nc(-c2cc(Cl)ccc2F)nc2c1CCN(C(=O)OC(C)(C)C)C2
InChIInChI=1S/C25H26ClFN4O2/c1-15-13-28-9-7-16(15)11-21-18-8-10-31(24(32)33-25(2,3)4)14-22(18)30-23(29-21)19-12-17(26)5-6-20(19)27/h5-7,9,12-13H,8,10-11,14H2,1-4H3
InChIKeyKIRWSCNPNAEHOE-UHFFFAOYSA-N
MW468.96 g/mol
LogP5.52
Rot. Bonds3

About tert-butyl 2-(5-chloro-2-fluorophenyl)-4-[(3-methyl-4-pyridinyl)methyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate

tert-butyl 2-(5-chloro-2-fluorophenyl)-4-[(3-methyl-4-pyridinyl)methyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate (PubChem CID 58866039) has the molecular formula C25H26ClFN4O2 and a molecular weight of 468.96 g/mol. Its IUPAC name is tert-butyl 2-(5-chloro-2-fluorophenyl)-4-[(3-methyl-4-pyridinyl)methyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-(5-chloro-2-fluorophenyl)-4-[(3-methyl-4-pyridinyl)methyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate
PubChem CID58866039
Molecular FormulaC25H26ClFN4O2
Molecular Weight468.96 g/mol
Exact Mass468.17
IUPAC Nametert-butyl 2-(5-chloro-2-fluorophenyl)-4-[(3-methyl-4-pyridinyl)methyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate
SMILESCc1cnccc1Cc1nc(-c2cc(Cl)ccc2F)nc2c1CCN(C(=O)OC(C)(C)C)C2
InChIInChI=1S/C25H26ClFN4O2/c1-15-13-28-9-7-16(15)11-21-18-8-10-31(24(32)33-25(2,3)4)14-22(18)30-23(29-21)19-12-17(26)5-6-20(19)27/h5-7,9,12-13H,8,10-11,14H2,1-4H3
InChIKeyKIRWSCNPNAEHOE-UHFFFAOYSA-N
XLogP5.52
TPSA68.21 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.96
LogP ≤ 55.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(1R)-1-(3,4-dichlorophenyl)ethyl]-2-[(2-methyl-4-pyridinyl)amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide
CID 60198530
1-(4-{5-[6-Amino-5-(4-chlorophenyl)pyrimidin-4-ylethynyl]pyridin-2-yl}piperazin-1-yl)ethanone
CID 44423528
4-(2-chloro-6-methylphenyl)-N-(3-ethylphenyl)-2-(pyridin-3-yl)-7,8-dihydropyrido[4,3-d]pyrimidine-6(5H)-carboxamide
CID 54582584
N-(3-chloro-5-ethylphenyl)-2-(pyridin-3-yl)-4-o-tolyl-7,8-dihydropyrido[4,3-d]pyrimidine-6(5H)-carboxamide
CID 54585443
4-(2-chlorophenyl)-N-(3-ethylphenyl)-2-(pyridin-3-yl)-7,8-dihydropyrido[4,3-d]pyrimidine-6(5H)-carboxamide
CID 54586410
N-[(3-chloro-4-fluorophenyl)methyl]-2-(propan-2-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide
CID 90645264
N-[(1S)-2-amino-1-(3-chloro-4-fluorophenyl)ethyl]-2-(propan-2-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide
CID 90645270
N-[(1S)-1-(3-chloro-4-fluorophenyl)-2-(methylamino)ethyl]-2-(propan-2-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide
CID 90645271
Tert-butyl 4-(5'-chloro-6-(3-fluorobenzylamino)-2,4'-bipyridin-2'-yl-amino)piperidine-1-carboxylate
CID 66936988
Tert-butyl 4-[5-[2-[6-amino-5-(4-chlorophenyl)pyrimidin-4-yl]ethynyl]-2-pyridinyl]piperazine-1-carboxylate
CID 44423527
N-(3-chlorophenyl)-2-(pyridin-3-yl)-4-o-tolyl-7,8-dihydropyrido[4,3-d]pyrimidine-6(5H)-carboxamide
CID 54587430
Tert-butyl 4-[(4-chloro-2-fluorophenyl)-pyrimidin-5-ylmethyl]piperazine-1-carboxylate
CID 56658809

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(5-chloro-2-fluorophenyl)-4-[(3-methyl-4-pyridinyl)methyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate?
The IUPAC name of tert-butyl 2-(5-chloro-2-fluorophenyl)-4-[(3-methyl-4-pyridinyl)methyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate (CID 58866039) is tert-butyl 2-(5-chloro-2-fluorophenyl)-4-[(3-methyl-4-pyridinyl)methyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate.
What is the SMILES notation for tert-butyl 2-(5-chloro-2-fluorophenyl)-4-[(3-methyl-4-pyridinyl)methyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate?
The canonical SMILES for tert-butyl 2-(5-chloro-2-fluorophenyl)-4-[(3-methyl-4-pyridinyl)methyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate is Cc1cnccc1Cc1nc(-c2cc(Cl)ccc2F)nc2c1CCN(C(=O)OC(C)(C)C)C2.
What is the InChIKey of tert-butyl 2-(5-chloro-2-fluorophenyl)-4-[(3-methyl-4-pyridinyl)methyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate?
The InChIKey is KIRWSCNPNAEHOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26ClFN4O2/c1-15-13-28-9-7-16(15)11-21-18-8-10-31(24(32)33-25(2,3)4)14-22(18)30-23(29-21)19-12-17(26)5-6-20(19)27/h5-7,9,12-13H,8,10-11,14H2,1-4H3.
What are the key properties of tert-butyl 2-(5-chloro-2-fluorophenyl)-4-[(3-methyl-4-pyridinyl)methyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate?
tert-butyl 2-(5-chloro-2-fluorophenyl)-4-[(3-methyl-4-pyridinyl)methyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate has a molecular weight of 468.96 g/mol, XLogP of 5.52, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(5-chloro-2-fluorophenyl)-4-[(3-methyl-4-pyridinyl)methyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate is sourced from PubChem (CID 58866039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).