tert-butyl 3-ethoxy-4-oxo-2-[[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]amino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate

C23H29F3N4O4 — CID 66685418

IUPACtert-butyl 3-ethoxy-4-oxo-2-[[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]amino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate
SMILESCCOn1c(N[C@@H](C)c2ccc(C(F)(F)F)cc2)nc2c(c1=O)CN(C(=O)OC(C)(C)C)CC2
InChIInChI=1S/C23H29F3N4O4/c1-6-33-30-19(31)17-13-29(21(32)34-22(3,4)5)12-11-18(17)28-20(30)27-14(2)15-7-9-16(10-8-15)23(24,25)26/h7-10,14H,6,11-13H2,1-5H3,(H,27,28)/t14-/m0/s1
InChIKeyPDRYWDPDJVXHRB-AWEZNQCLSA-N
MW482.50 g/mol
LogP4.18
Rot. Bonds5

About tert-butyl 3-ethoxy-4-oxo-2-[[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]amino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate

tert-butyl 3-ethoxy-4-oxo-2-[[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]amino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate (PubChem CID 66685418) has the molecular formula C23H29F3N4O4 and a molecular weight of 482.50 g/mol. Its IUPAC name is tert-butyl 3-ethoxy-4-oxo-2-[[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]amino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-ethoxy-4-oxo-2-[[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]amino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate
PubChem CID66685418
Molecular FormulaC23H29F3N4O4
Molecular Weight482.50 g/mol
Exact Mass482.21
IUPAC Nametert-butyl 3-ethoxy-4-oxo-2-[[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]amino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate
SMILESCCOn1c(N[C@@H](C)c2ccc(C(F)(F)F)cc2)nc2c(c1=O)CN(C(=O)OC(C)(C)C)CC2
InChIInChI=1S/C23H29F3N4O4/c1-6-33-30-19(31)17-13-29(21(32)34-22(3,4)5)12-11-18(17)28-20(30)27-14(2)15-7-9-16(10-8-15)23(24,25)26/h7-10,14H,6,11-13H2,1-5H3,(H,27,28)/t14-/m0/s1
InChIKeyPDRYWDPDJVXHRB-AWEZNQCLSA-N
XLogP4.18
TPSA85.69 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.50
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

3-methoxy-6-propanoyl-2-[1-[4-(trifluoromethyl)phenyl]ethylamino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-one
CID 91402045
3-ethoxy-6-(2-methylbutanoyl)-2-[[4-(trifluoromethyl)phenyl]methylamino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-one
CID 91305487
tert-butyl 2-[[(1S)-1-(4-chlorophenyl)ethyl]amino]-3-(dimethylamino)-4-oxo-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate
CID 66685372
6-[3-(4-chlorophenyl)propanoyl]-3-methoxy-2-[[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]amino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-one
CID 66686094
3-ethyl-6-(3-methylbenzoyl)-2-[[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]amino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-one
CID 70824576
3-methoxy-6-(1-methyl-5-thiophen-2-ylpyrazole-3-carbonyl)-2-[1-[4-(trifluoromethyl)phenyl]ethylamino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-one
CID 66686131
tert-butyl 2-(1-cyclohexylethylamino)-3-methoxy-4-oxo-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate
CID 77178186
6-(4-chlorobenzoyl)-2-[1-(4-chlorophenyl)ethylamino]-3-methoxy-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-one
CID 66689706
6-(4-chlorobenzoyl)-3-(dimethylamino)-2-[[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]amino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-one;hydrochloride
CID 127024235
3-but-2-ynyl-6-(4-methylbenzoyl)-2-[[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]amino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-one;hydrochloride
CID 66689488
6-(1H-benzimidazole-2-carbonyl)-3-propyl-2-[1-[4-(trifluoromethyl)phenyl]ethylamino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-one
CID 146693989
3-but-2-ynyl-6-(quinoline-7-carbonyl)-2-[[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]amino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-one;dihydrochloride
CID 66689603

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-ethoxy-4-oxo-2-[[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]amino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate?
The IUPAC name of tert-butyl 3-ethoxy-4-oxo-2-[[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]amino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate (CID 66685418) is tert-butyl 3-ethoxy-4-oxo-2-[[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]amino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate.
What is the SMILES notation for tert-butyl 3-ethoxy-4-oxo-2-[[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]amino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate?
The canonical SMILES for tert-butyl 3-ethoxy-4-oxo-2-[[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]amino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate is CCOn1c(N[C@@H](C)c2ccc(C(F)(F)F)cc2)nc2c(c1=O)CN(C(=O)OC(C)(C)C)CC2.
What is the InChIKey of tert-butyl 3-ethoxy-4-oxo-2-[[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]amino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate?
The InChIKey is PDRYWDPDJVXHRB-AWEZNQCLSA-N. The full InChI is InChI=1S/C23H29F3N4O4/c1-6-33-30-19(31)17-13-29(21(32)34-22(3,4)5)12-11-18(17)28-20(30)27-14(2)15-7-9-16(10-8-15)23(24,25)26/h7-10,14H,6,11-13H2,1-5H3,(H,27,28)/t14-/m0/s1.
What are the key properties of tert-butyl 3-ethoxy-4-oxo-2-[[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]amino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate?
tert-butyl 3-ethoxy-4-oxo-2-[[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]amino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate has a molecular weight of 482.50 g/mol, XLogP of 4.18, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-ethoxy-4-oxo-2-[[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]amino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate is sourced from PubChem (CID 66685418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).