tert-butyl 2-[[1-[(dimethylamino)methyl]cyclopropyl]methoxy]-4-[(2-nitrophenyl)methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate

C26H35N5O6 — CID 171476681

IUPACtert-butyl 2-[[1-[(dimethylamino)methyl]cyclopropyl]methoxy]-4-[(2-nitrophenyl)methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate
SMILESCN(C)CC1(COc2nc3c(c(OCc4ccccc4[N+](=O)[O-])n2)CCN(C(=O)OC(C)(C)C)C3)CC1
InChIInChI=1S/C26H35N5O6/c1-25(2,3)37-24(32)30-13-10-19-20(14-30)27-23(36-17-26(11-12-26)16-29(4)5)28-22(19)35-15-18-8-6-7-9-21(18)31(33)34/h6-9H,10-17H2,1-5H3
InChIKeyCVHXMNOBQFEATN-UHFFFAOYSA-N
MW513.60 g/mol
LogP3.98
Rot. Bonds9

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

tert-butyl 2-[[1-[(dimethylamino)methyl]cyclopropyl]methoxy]-4-[(2-nitrophenyl)methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate (PubChem CID 171476681) has the molecular formula C26H35N5O6 and a molecular weight of 513.60 g/mol. Its IUPAC name is tert-butyl 2-[[1-[(dimethylamino)methyl]cyclopropyl]methoxy]-4-[(2-nitrophenyl)methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[[1-[(dimethylamino)methyl]cyclopropyl]methoxy]-4-[(2-nitrophenyl)methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate
PubChem CID171476681
Molecular FormulaC26H35N5O6
Molecular Weight513.60 g/mol
Exact Mass513.26
IUPAC Nametert-butyl 2-[[1-[(dimethylamino)methyl]cyclopropyl]methoxy]-4-[(2-nitrophenyl)methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate
SMILESCN(C)CC1(COc2nc3c(c(OCc4ccccc4[N+](=O)[O-])n2)CCN(C(=O)OC(C)(C)C)C3)CC1
InChIInChI=1S/C26H35N5O6/c1-25(2,3)37-24(32)30-13-10-19-20(14-30)27-23(36-17-26(11-12-26)16-29(4)5)28-22(19)35-15-18-8-6-7-9-21(18)31(33)34/h6-9H,10-17H2,1-5H3
InChIKeyCVHXMNOBQFEATN-UHFFFAOYSA-N
XLogP3.98
TPSA120.16 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.60
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 2-[(2,6-dimethylidene-1,3,5,7-tetrahydropyrrolizin-8-yl)methoxy]-4-methoxy-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate
CID 170622161
tert-butyl 8-nitro-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 73013087
tert-butyl 5-[(dimethylamino)methyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 20825953
tert-butyl 4-(4-fluoro-2-nitrophenoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate
CID 169101079
1-O-tert-butyl 4-O-ethyl 4-[(2-nitrophenyl)methyl]piperidine-1,4-dicarboxylate
CID 54074348
tert-butyl (3R)-3-[(2-nitrophenyl)methylamino]pyrrolidine-1-carboxylate
CID 129194777
tert-butyl 2-chloro-4-[2-(1H-indol-3-yl)ethoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate
CID 146409424
tert-butyl 4-[2-(dimethylcarbamoyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate
CID 164798992
tert-butyl 4-(2-methoxyethoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate
CID 142599664
bis[(2-nitrophenyl)methyl] piperazine-1,4-dicarboxylate
CID 87193432
tert-butyl 5-bromo-8-nitro-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 138039396
tert-butyl 4-chloro-2-phenyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate
CID 169130090

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[1-[(dimethylamino)methyl]cyclopropyl]methoxy]-4-[(2-nitrophenyl)methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate?
The IUPAC name of tert-butyl 2-[[1-[(dimethylamino)methyl]cyclopropyl]methoxy]-4-[(2-nitrophenyl)methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate (CID 171476681) is tert-butyl 2-[[1-[(dimethylamino)methyl]cyclopropyl]methoxy]-4-[(2-nitrophenyl)methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate.
What is the SMILES notation for tert-butyl 2-[[1-[(dimethylamino)methyl]cyclopropyl]methoxy]-4-[(2-nitrophenyl)methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate?
The canonical SMILES for tert-butyl 2-[[1-[(dimethylamino)methyl]cyclopropyl]methoxy]-4-[(2-nitrophenyl)methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate is CN(C)CC1(COc2nc3c(c(OCc4ccccc4[N+](=O)[O-])n2)CCN(C(=O)OC(C)(C)C)C3)CC1.
What is the InChIKey of tert-butyl 2-[[1-[(dimethylamino)methyl]cyclopropyl]methoxy]-4-[(2-nitrophenyl)methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate?
The InChIKey is CVHXMNOBQFEATN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35N5O6/c1-25(2,3)37-24(32)30-13-10-19-20(14-30)27-23(36-17-26(11-12-26)16-29(4)5)28-22(19)35-15-18-8-6-7-9-21(18)31(33)34/h6-9H,10-17H2,1-5H3.
What are the key properties of tert-butyl 2-[[1-[(dimethylamino)methyl]cyclopropyl]methoxy]-4-[(2-nitrophenyl)methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate?
tert-butyl 2-[[1-[(dimethylamino)methyl]cyclopropyl]methoxy]-4-[(2-nitrophenyl)methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate has a molecular weight of 513.60 g/mol, XLogP of 3.98, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[[1-[(dimethylamino)methyl]cyclopropyl]methoxy]-4-[(2-nitrophenyl)methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate is sourced from PubChem (CID 171476681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).