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

C22H30ClN5O3 — CID 66685372

IUPACtert-butyl 2-[[(1S)-1-(4-chlorophenyl)ethyl]amino]-3-(dimethylamino)-4-oxo-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate
SMILESC[C@H](Nc1nc2c(c(=O)n1N(C)C)CN(C(=O)OC(C)(C)C)CC2)c1ccc(Cl)cc1
InChIInChI=1S/C22H30ClN5O3/c1-14(15-7-9-16(23)10-8-15)24-20-25-18-11-12-27(21(30)31-22(2,3)4)13-17(18)19(29)28(20)26(5)6/h7-10,14H,11-13H2,1-6H3,(H,24,25)/t14-/m0/s1
InChIKeyYUHLZDMMZOFBHB-AWEZNQCLSA-N
MW447.97 g/mol
LogP3.56
Rot. Bonds4

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

tert-butyl 2-[[(1S)-1-(4-chlorophenyl)ethyl]amino]-3-(dimethylamino)-4-oxo-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate (PubChem CID 66685372) has the molecular formula C22H30ClN5O3 and a molecular weight of 447.97 g/mol. Its IUPAC name is tert-butyl 2-[[(1S)-1-(4-chlorophenyl)ethyl]amino]-3-(dimethylamino)-4-oxo-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[[(1S)-1-(4-chlorophenyl)ethyl]amino]-3-(dimethylamino)-4-oxo-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate
PubChem CID66685372
Molecular FormulaC22H30ClN5O3
Molecular Weight447.97 g/mol
Exact Mass447.20
IUPAC Nametert-butyl 2-[[(1S)-1-(4-chlorophenyl)ethyl]amino]-3-(dimethylamino)-4-oxo-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate
SMILESC[C@H](Nc1nc2c(c(=O)n1N(C)C)CN(C(=O)OC(C)(C)C)CC2)c1ccc(Cl)cc1
InChIInChI=1S/C22H30ClN5O3/c1-14(15-7-9-16(23)10-8-15)24-20-25-18-11-12-27(21(30)31-22(2,3)4)13-17(18)19(29)28(20)26(5)6/h7-10,14H,11-13H2,1-6H3,(H,24,25)/t14-/m0/s1
InChIKeyYUHLZDMMZOFBHB-AWEZNQCLSA-N
XLogP3.56
TPSA79.70 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.97
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze tert-butyl 2-[[(1S)-1-(4-chlorophenyl)ethyl]amino]-3-(dimethylamino)-4-oxo-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate with MolForge

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Related Compounds

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
tert-butyl 2-(4-chloro-N-ethylanilino)-3-(dimethylamino)-4-oxo-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate
CID 68757683
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
6-(4-chlorobenzoyl)-2-[1-(4-chlorophenyl)ethylamino]-3-methoxy-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-one
CID 66689706
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
[2-[1-(4-chlorophenyl)ethylamino]-6-[2-(4-cyanophenoxy)acetyl]-4-oxo-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-3-yl] hypochlorite
CID 91494937
tert-butyl 3-[bis(4-fluorophenyl)methyl]-2-methyl-4-oxo-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate
CID 59314843
tert-butyl 2-(1-cyclohexylethylamino)-3-methoxy-4-oxo-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate
CID 77178186
tert-butyl 2-acetyl-4-chloro-7,8-dihydro-5H-1,6-naphthyridine-6-carboxylate
CID 167536503
tert-butyl 2-chloro-4-(dimethylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate
CID 172595039
tert-butyl 2-ethenyl-4-(methylamino)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate
CID 172595016
tert-butyl 4-[1-(4-chlorophenyl)ethyl]piperazine-1-carboxylate;formonitrile
CID 142156796

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[(1S)-1-(4-chlorophenyl)ethyl]amino]-3-(dimethylamino)-4-oxo-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate?
The IUPAC name of 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) is tert-butyl 2-[[(1S)-1-(4-chlorophenyl)ethyl]amino]-3-(dimethylamino)-4-oxo-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate.
What is the SMILES notation for tert-butyl 2-[[(1S)-1-(4-chlorophenyl)ethyl]amino]-3-(dimethylamino)-4-oxo-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate?
The canonical SMILES for tert-butyl 2-[[(1S)-1-(4-chlorophenyl)ethyl]amino]-3-(dimethylamino)-4-oxo-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate is C[C@H](Nc1nc2c(c(=O)n1N(C)C)CN(C(=O)OC(C)(C)C)CC2)c1ccc(Cl)cc1.
What is the InChIKey of tert-butyl 2-[[(1S)-1-(4-chlorophenyl)ethyl]amino]-3-(dimethylamino)-4-oxo-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate?
The InChIKey is YUHLZDMMZOFBHB-AWEZNQCLSA-N. The full InChI is InChI=1S/C22H30ClN5O3/c1-14(15-7-9-16(23)10-8-15)24-20-25-18-11-12-27(21(30)31-22(2,3)4)13-17(18)19(29)28(20)26(5)6/h7-10,14H,11-13H2,1-6H3,(H,24,25)/t14-/m0/s1.
What are the key properties of tert-butyl 2-[[(1S)-1-(4-chlorophenyl)ethyl]amino]-3-(dimethylamino)-4-oxo-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate?
tert-butyl 2-[[(1S)-1-(4-chlorophenyl)ethyl]amino]-3-(dimethylamino)-4-oxo-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate has a molecular weight of 447.97 g/mol, XLogP of 3.56, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[[(1S)-1-(4-chlorophenyl)ethyl]amino]-3-(dimethylamino)-4-oxo-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate is sourced from PubChem (CID 66685372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).