tert-butyl 2-(1-cyclohexylethylamino)-3-methoxy-4-oxo-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate

C21H34N4O4 — CID 77178186

IUPACtert-butyl 2-(1-cyclohexylethylamino)-3-methoxy-4-oxo-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate
SMILESCOn1c(NC(C)C2CCCCC2)nc2c(c1=O)CN(C(=O)OC(C)(C)C)CC2
InChIInChI=1S/C21H34N4O4/c1-14(15-9-7-6-8-10-15)22-19-23-17-11-12-24(20(27)29-21(2,3)4)13-16(17)18(26)25(19)28-5/h14-15H,6-13H2,1-5H3,(H,22,23)
InChIKeyUBHHHUNGXNMWEU-UHFFFAOYSA-N
MW406.53 g/mol
LogP2.98
Rot. Bonds4

About tert-butyl 2-(1-cyclohexylethylamino)-3-methoxy-4-oxo-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate

tert-butyl 2-(1-cyclohexylethylamino)-3-methoxy-4-oxo-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate (PubChem CID 77178186) has the molecular formula C21H34N4O4 and a molecular weight of 406.53 g/mol. Its IUPAC name is tert-butyl 2-(1-cyclohexylethylamino)-3-methoxy-4-oxo-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-(1-cyclohexylethylamino)-3-methoxy-4-oxo-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate
PubChem CID77178186
Molecular FormulaC21H34N4O4
Molecular Weight406.53 g/mol
Exact Mass406.26
IUPAC Nametert-butyl 2-(1-cyclohexylethylamino)-3-methoxy-4-oxo-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate
SMILESCOn1c(NC(C)C2CCCCC2)nc2c(c1=O)CN(C(=O)OC(C)(C)C)CC2
InChIInChI=1S/C21H34N4O4/c1-14(15-9-7-6-8-10-15)22-19-23-17-11-12-24(20(27)29-21(2,3)4)13-16(17)18(26)25(19)28-5/h14-15H,6-13H2,1-5H3,(H,22,23)
InChIKeyUBHHHUNGXNMWEU-UHFFFAOYSA-N
XLogP2.98
TPSA85.69 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.53
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze tert-butyl 2-(1-cyclohexylethylamino)-3-methoxy-4-oxo-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate with MolForge

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Related Compounds

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
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
tert-butyl 2-(propan-2-ylamino)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-5-carboxylate
CID 62956988
3-methoxy-6-propanoyl-2-[1-[4-(trifluoromethyl)phenyl]ethylamino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-one
CID 91402045
tert-butyl 4-[[(1S)-1-cyclopentylethyl]amino]piperidine-1-carboxylate
CID 81389556
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 3-(1-cyclopropylethylamino)azepane-1-carboxylate
CID 103729707
tert-butyl 3-[1-(cyclohexylamino)ethyl]piperidine-1-carboxylate
CID 103649308
tert-butyl 2-amino-3-[cyclobutyl(phenyl)methyl]-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate
CID 59415240
tert-butyl 2-ethenyl-4-(methylamino)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate
CID 172595016
tert-butyl 4-(1-cyclopropylethylamino)azepane-1-carboxylate
CID 103980938
tert-butyl 2-acetyl-4-chloro-7,8-dihydro-5H-1,6-naphthyridine-6-carboxylate
CID 167536503

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(1-cyclohexylethylamino)-3-methoxy-4-oxo-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate?
The IUPAC name of tert-butyl 2-(1-cyclohexylethylamino)-3-methoxy-4-oxo-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate (CID 77178186) is tert-butyl 2-(1-cyclohexylethylamino)-3-methoxy-4-oxo-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate.
What is the SMILES notation for tert-butyl 2-(1-cyclohexylethylamino)-3-methoxy-4-oxo-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate?
The canonical SMILES for tert-butyl 2-(1-cyclohexylethylamino)-3-methoxy-4-oxo-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate is COn1c(NC(C)C2CCCCC2)nc2c(c1=O)CN(C(=O)OC(C)(C)C)CC2.
What is the InChIKey of tert-butyl 2-(1-cyclohexylethylamino)-3-methoxy-4-oxo-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate?
The InChIKey is UBHHHUNGXNMWEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34N4O4/c1-14(15-9-7-6-8-10-15)22-19-23-17-11-12-24(20(27)29-21(2,3)4)13-16(17)18(26)25(19)28-5/h14-15H,6-13H2,1-5H3,(H,22,23).
What are the key properties of tert-butyl 2-(1-cyclohexylethylamino)-3-methoxy-4-oxo-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate?
tert-butyl 2-(1-cyclohexylethylamino)-3-methoxy-4-oxo-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate has a molecular weight of 406.53 g/mol, XLogP of 2.98, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(1-cyclohexylethylamino)-3-methoxy-4-oxo-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate is sourced from PubChem (CID 77178186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).