tert-butyl 2-amino-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate;tert-butyl (3Z)-3-(dimethylaminomethylidene)-4-oxopiperidine-1-carboxylate;guanidine;hydrochloride

C26H46ClN9O5 — CID 162246796

IUPACtert-butyl 2-amino-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate;tert-butyl (3Z)-3-(dimethylaminomethylidene)-4-oxopiperidine-1-carboxylate;guanidine;hydrochloride
SMILESCC(C)(C)OC(=O)N1CCc2nc(N)ncc2C1.CN(C)/C=C1/CN(C(=O)OC(C)(C)C)CCC1=O.Cl.[H]N=C(N)N
InChIInChI=1S/C13H22N2O3.C12H18N4O2.CH5N3.ClH/c1-13(2,3)18-12(17)15-7-6-11(16)10(9-15)8-14(4)5;1-12(2,3)18-11(17)16-5-4-9-8(7-16)6-14-10(13)15-9;2-1(3)4;/h8H,6-7,9H2,1-5H3;6H,4-5,7H2,1-3H3,(H2,13,14,15);(H5,2,3,4);1H/b10-8-;;;
InChIKeyGGRZVGHAQHEWOG-MWHRLNGWSA-N
MW600.17 g/mol
LogP2.25
Rot. Bonds1

About tert-butyl 2-amino-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate;tert-butyl (3Z)-3-(dimethylaminomethylidene)-4-oxopiperidine-1-carboxylate;guanidine;hydrochloride

tert-butyl 2-amino-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate;tert-butyl (3Z)-3-(dimethylaminomethylidene)-4-oxopiperidine-1-carboxylate;guanidine;hydrochloride (PubChem CID 162246796) has the molecular formula C26H46ClN9O5 and a molecular weight of 600.17 g/mol. Its IUPAC name is tert-butyl 2-amino-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate;tert-butyl (3Z)-3-(dimethylaminomethylidene)-4-oxopiperidine-1-carboxylate;guanidine;hydrochloride.

Molecular Properties

Compound Nametert-butyl 2-amino-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate;tert-butyl (3Z)-3-(dimethylaminomethylidene)-4-oxopiperidine-1-carboxylate;guanidine;hydrochloride
PubChem CID162246796
Molecular FormulaC26H46ClN9O5
Molecular Weight600.17 g/mol
Exact Mass599.33
IUPAC Nametert-butyl 2-amino-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate;tert-butyl (3Z)-3-(dimethylaminomethylidene)-4-oxopiperidine-1-carboxylate;guanidine;hydrochloride
SMILESCC(C)(C)OC(=O)N1CCc2nc(N)ncc2C1.CN(C)/C=C1/CN(C(=O)OC(C)(C)C)CCC1=O.Cl.[H]N=C(N)N
InChIInChI=1S/C13H22N2O3.C12H18N4O2.CH5N3.ClH/c1-13(2,3)18-12(17)15-7-6-11(16)10(9-15)8-14(4)5;1-12(2,3)18-11(17)16-5-4-9-8(7-16)6-14-10(13)15-9;2-1(3)4;/h8H,6-7,9H2,1-5H3;6H,4-5,7H2,1-3H3,(H2,13,14,15);(H5,2,3,4);1H/b10-8-;;;
InChIKeyGGRZVGHAQHEWOG-MWHRLNGWSA-N
XLogP2.25
TPSA207.08 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds1
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500600.17
LogP ≤ 52.25
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze tert-butyl 2-amino-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate;tert-butyl (3Z)-3-(dimethylaminomethylidene)-4-oxopiperidine-1-carboxylate;guanidine;hydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl (3E)-3-(dimethylaminomethylidene)-4-oxopiperidine-1-carboxylate
CID 68704855
tert-butyl 2-[[2-methoxyethyl(methyl)amino]methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate
CID 20825942
tert-butyl (3E)-3-(dimethylaminomethylidene)-4-oxopyrrolidine-1-carboxylate;tert-butyl 3-oxopyrrolidine-1-carboxylate
CID 167650468
tert-butyl 2-(4-carbamoylphenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate
CID 118174370
tert-butyl 2-cyclopropyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate
CID 86767357
tert-butyl 2-pyrrolidin-1-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate
CID 46261777
tert-butyl (3E)-3-(dimethylaminomethylidene)-4-oxopiperidine-1-carboxylate;tert-butyl 4-oxopiperidine-1-carboxylate;1,1-dimethoxy-N,N-dimethylmethanamine
CID 158438446
tert-butyl 2-[4-(bromomethyl)-2-oxopyrrolidin-1-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate
CID 168503572
tert-butyl 2-anilino-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate
CID 45106267
butyl 3-(dimethylaminomethylidene)-4-oxopiperidine-1-carboxylate
CID 67072723
tert-butyl 2-(4-methoxycarbonyl-2-oxopyrrolidin-1-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate
CID 168692904
tert-butyl 2-[4-[2-(4-chlorophenyl)ethyl]phenyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate
CID 126618836

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-amino-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate;tert-butyl (3Z)-3-(dimethylaminomethylidene)-4-oxopiperidine-1-carboxylate;guanidine;hydrochloride?
The IUPAC name of tert-butyl 2-amino-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate;tert-butyl (3Z)-3-(dimethylaminomethylidene)-4-oxopiperidine-1-carboxylate;guanidine;hydrochloride (CID 162246796) is tert-butyl 2-amino-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate;tert-butyl (3Z)-3-(dimethylaminomethylidene)-4-oxopiperidine-1-carboxylate;guanidine;hydrochloride.
What is the SMILES notation for tert-butyl 2-amino-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate;tert-butyl (3Z)-3-(dimethylaminomethylidene)-4-oxopiperidine-1-carboxylate;guanidine;hydrochloride?
The canonical SMILES for tert-butyl 2-amino-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate;tert-butyl (3Z)-3-(dimethylaminomethylidene)-4-oxopiperidine-1-carboxylate;guanidine;hydrochloride is CC(C)(C)OC(=O)N1CCc2nc(N)ncc2C1.CN(C)/C=C1/CN(C(=O)OC(C)(C)C)CCC1=O.Cl.[H]N=C(N)N.
What is the InChIKey of tert-butyl 2-amino-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate;tert-butyl (3Z)-3-(dimethylaminomethylidene)-4-oxopiperidine-1-carboxylate;guanidine;hydrochloride?
The InChIKey is GGRZVGHAQHEWOG-MWHRLNGWSA-N. The full InChI is InChI=1S/C13H22N2O3.C12H18N4O2.CH5N3.ClH/c1-13(2,3)18-12(17)15-7-6-11(16)10(9-15)8-14(4)5;1-12(2,3)18-11(17)16-5-4-9-8(7-16)6-14-10(13)15-9;2-1(3)4;/h8H,6-7,9H2,1-5H3;6H,4-5,7H2,1-3H3,(H2,13,14,15);(H5,2,3,4);1H/b10-8-;;;.
What are the key properties of tert-butyl 2-amino-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate;tert-butyl (3Z)-3-(dimethylaminomethylidene)-4-oxopiperidine-1-carboxylate;guanidine;hydrochloride?
tert-butyl 2-amino-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate;tert-butyl (3Z)-3-(dimethylaminomethylidene)-4-oxopiperidine-1-carboxylate;guanidine;hydrochloride has a molecular weight of 600.17 g/mol, XLogP of 2.25, 1 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-amino-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate;tert-butyl (3Z)-3-(dimethylaminomethylidene)-4-oxopiperidine-1-carboxylate;guanidine;hydrochloride is sourced from PubChem (CID 162246796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).