N-benzyl-N-methyl-6-[(4-nitrophenyl)methyl]-4-piperidin-1-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-amine

C27H32N6O2 — CID 42870528

IUPACN-benzyl-N-methyl-6-[(4-nitrophenyl)methyl]-4-piperidin-1-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-amine
SMILESCN(Cc1ccccc1)c1nc2c(c(N3CCCCC3)n1)CN(Cc1ccc([N+](=O)[O-])cc1)CC2
InChIInChI=1S/C27H32N6O2/c1-30(18-21-8-4-2-5-9-21)27-28-25-14-17-31(19-22-10-12-23(13-11-22)33(34)35)20-24(25)26(29-27)32-15-6-3-7-16-32/h2,4-5,8-13H,3,6-7,14-20H2,1H3
InChIKeyBSEZTSJTKCZTBY-UHFFFAOYSA-N
MW472.59 g/mol
LogP4.57
Rot. Bonds7

About N-benzyl-N-methyl-6-[(4-nitrophenyl)methyl]-4-piperidin-1-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-amine

N-benzyl-N-methyl-6-[(4-nitrophenyl)methyl]-4-piperidin-1-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-amine (PubChem CID 42870528) has the molecular formula C27H32N6O2 and a molecular weight of 472.59 g/mol. Its IUPAC name is N-benzyl-N-methyl-6-[(4-nitrophenyl)methyl]-4-piperidin-1-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-amine.

Molecular Properties

Compound NameN-benzyl-N-methyl-6-[(4-nitrophenyl)methyl]-4-piperidin-1-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-amine
PubChem CID42870528
Molecular FormulaC27H32N6O2
Molecular Weight472.59 g/mol
Exact Mass472.26
IUPAC NameN-benzyl-N-methyl-6-[(4-nitrophenyl)methyl]-4-piperidin-1-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-amine
SMILESCN(Cc1ccccc1)c1nc2c(c(N3CCCCC3)n1)CN(Cc1ccc([N+](=O)[O-])cc1)CC2
InChIInChI=1S/C27H32N6O2/c1-30(18-21-8-4-2-5-9-21)27-28-25-14-17-31(19-22-10-12-23(13-11-22)33(34)35)20-24(25)26(29-27)32-15-6-3-7-16-32/h2,4-5,8-13H,3,6-7,14-20H2,1H3
InChIKeyBSEZTSJTKCZTBY-UHFFFAOYSA-N
XLogP4.57
TPSA78.64 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.59
LogP ≤ 54.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

N-benzyl-N-methyl-4-pyrrolidin-1-yl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-2-amine
CID 67100168
6-benzyl-N,N-dimethyl-4-(4-pyrimidin-2-ylpiperazin-1-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-amine
CID 46952503
4-(2-methoxyphenoxy)-6-[(4-nitrophenyl)methyl]-2-piperidin-1-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine
CID 46072280
1-[2-(dimethylamino)-6-(pyridin-4-ylmethyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]piperidin-4-ol
CID 56889598
[2-[benzyl(methyl)amino]-4-(4-methylpiperidin-1-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-(4-chlorophenyl)methanone
CID 46050600
2-[benzyl(methyl)amino]-4-(4-methylpiperidin-1-yl)-N-phenyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxamide
CID 46050901
1-[2-[benzyl(methyl)amino]-4-(4-methylpiperidin-1-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-3,3-dimethylbutan-1-one
CID 42855530
(3R)-1-(6-benzyl-2-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl)piperidin-3-ol
CID 92565044
3-[[4-(azepan-1-yl)-2-phenyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]methyl]benzonitrile
CID 5217862
6-benzyl-2-chloro-N,N-dimethyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-amine
CID 42870418
1-(6-benzyl-2-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl)piperidine-3-carboxamide
CID 110219431
2-[(4-nitrophenyl)methyl]-3,4-dihydro-1H-isoquinolin-5-amine
CID 61017305

Frequently Asked Questions

What is the IUPAC name of N-benzyl-N-methyl-6-[(4-nitrophenyl)methyl]-4-piperidin-1-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-amine?
The IUPAC name of N-benzyl-N-methyl-6-[(4-nitrophenyl)methyl]-4-piperidin-1-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-amine (CID 42870528) is N-benzyl-N-methyl-6-[(4-nitrophenyl)methyl]-4-piperidin-1-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-amine.
What is the SMILES notation for N-benzyl-N-methyl-6-[(4-nitrophenyl)methyl]-4-piperidin-1-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-amine?
The canonical SMILES for N-benzyl-N-methyl-6-[(4-nitrophenyl)methyl]-4-piperidin-1-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-amine is CN(Cc1ccccc1)c1nc2c(c(N3CCCCC3)n1)CN(Cc1ccc([N+](=O)[O-])cc1)CC2.
What is the InChIKey of N-benzyl-N-methyl-6-[(4-nitrophenyl)methyl]-4-piperidin-1-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-amine?
The InChIKey is BSEZTSJTKCZTBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N6O2/c1-30(18-21-8-4-2-5-9-21)27-28-25-14-17-31(19-22-10-12-23(13-11-22)33(34)35)20-24(25)26(29-27)32-15-6-3-7-16-32/h2,4-5,8-13H,3,6-7,14-20H2,1H3.
What are the key properties of N-benzyl-N-methyl-6-[(4-nitrophenyl)methyl]-4-piperidin-1-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-amine?
N-benzyl-N-methyl-6-[(4-nitrophenyl)methyl]-4-piperidin-1-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-amine has a molecular weight of 472.59 g/mol, XLogP of 4.57, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-N-methyl-6-[(4-nitrophenyl)methyl]-4-piperidin-1-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-amine is sourced from PubChem (CID 42870528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).