6-(4-benzhydrylpiperazin-1-yl)-N-ethyl-N-naphthalen-1-yl-5-nitropyrimidin-4-amine

C33H32N6O2 — CID 23484375

IUPAC6-(4-benzhydrylpiperazin-1-yl)-N-ethyl-N-naphthalen-1-yl-5-nitropyrimidin-4-amine
SMILESCCN(c1ncnc(N2CCN(C(c3ccccc3)c3ccccc3)CC2)c1[N+](=O)[O-])c1cccc2ccccc12
InChIInChI=1S/C33H32N6O2/c1-2-38(29-19-11-17-25-12-9-10-18-28(25)29)33-31(39(40)41)32(34-24-35-33)37-22-20-36(21-23-37)30(26-13-5-3-6-14-26)27-15-7-4-8-16-27/h3-19,24,30H,2,20-23H2,1H3
InChIKeyYITVQPCEUPUSNA-UHFFFAOYSA-N
MW544.66 g/mol
LogP6.61
Rot. Bonds8

About 6-(4-benzhydrylpiperazin-1-yl)-N-ethyl-N-naphthalen-1-yl-5-nitropyrimidin-4-amine

6-(4-benzhydrylpiperazin-1-yl)-N-ethyl-N-naphthalen-1-yl-5-nitropyrimidin-4-amine (PubChem CID 23484375) has the molecular formula C33H32N6O2 and a molecular weight of 544.66 g/mol. Its IUPAC name is 6-(4-benzhydrylpiperazin-1-yl)-N-ethyl-N-naphthalen-1-yl-5-nitropyrimidin-4-amine.

Molecular Properties

Compound Name6-(4-benzhydrylpiperazin-1-yl)-N-ethyl-N-naphthalen-1-yl-5-nitropyrimidin-4-amine
PubChem CID23484375
Molecular FormulaC33H32N6O2
Molecular Weight544.66 g/mol
Exact Mass544.26
IUPAC Name6-(4-benzhydrylpiperazin-1-yl)-N-ethyl-N-naphthalen-1-yl-5-nitropyrimidin-4-amine
SMILESCCN(c1ncnc(N2CCN(C(c3ccccc3)c3ccccc3)CC2)c1[N+](=O)[O-])c1cccc2ccccc12
InChIInChI=1S/C33H32N6O2/c1-2-38(29-19-11-17-25-12-9-10-18-28(25)29)33-31(39(40)41)32(34-24-35-33)37-22-20-36(21-23-37)30(26-13-5-3-6-14-26)27-15-7-4-8-16-27/h3-19,24,30H,2,20-23H2,1H3
InChIKeyYITVQPCEUPUSNA-UHFFFAOYSA-N
XLogP6.61
TPSA78.64 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.66
LogP ≤ 56.61
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-ethyl-N-naphthalen-1-yl-5-nitro-6-(4-phenylpiperazin-1-yl)pyrimidin-4-amine
CID 23484369
4-N,6-N-diethyl-4-N-naphthalen-1-yl-5-nitro-6-N-phenylpyrimidine-4,6-diamine
CID 23478158
N-ethyl-6-(2-ethylpiperidin-1-yl)-N-naphthalen-1-yl-5-nitropyrimidin-4-amine
CID 23484380
6-ethoxy-N-ethyl-N-naphthalen-1-yl-5-nitropyrimidin-4-amine
CID 23484492
4-N,6-N-diethyl-4-N-naphthalen-1-yl-5-nitropyrimidine-4,6-diamine
CID 23484351
4-(4-benzhydrylpiperazin-1-yl)-6-[4-(2-fluorophenyl)piperazin-1-yl]-5-nitropyrimidine
CID 23491653
4-(4-benzhydrylpiperazin-1-yl)-6-[4-(4-fluorophenyl)piperazin-1-yl]-5-nitropyrimidine
CID 23491654
4-N-ethyl-6-N-(3-methylbutyl)-4-N-naphthalen-1-yl-5-nitropyrimidine-4,6-diamine
CID 23484504
4-N-ethyl-6-N-(2-ethylphenyl)-4-N-naphthalen-1-yl-5-nitropyrimidine-4,6-diamine
CID 23482579
ethyl 4-[6-(N-ethylanilino)-5-nitropyrimidin-4-yl]piperazine-1-carboxylate
CID 23478357
4-N-ethyl-6-N-(3-methyl-2-pyridinyl)-4-N-naphthalen-1-yl-5-nitropyrimidine-4,6-diamine
CID 23484408
4-N-ethyl-6-N-(2-morpholin-4-ylethyl)-4-N-naphthalen-1-yl-5-nitropyrimidine-4,6-diamine
CID 23484525

Frequently Asked Questions

What is the IUPAC name of 6-(4-benzhydrylpiperazin-1-yl)-N-ethyl-N-naphthalen-1-yl-5-nitropyrimidin-4-amine?
The IUPAC name of 6-(4-benzhydrylpiperazin-1-yl)-N-ethyl-N-naphthalen-1-yl-5-nitropyrimidin-4-amine (CID 23484375) is 6-(4-benzhydrylpiperazin-1-yl)-N-ethyl-N-naphthalen-1-yl-5-nitropyrimidin-4-amine.
What is the SMILES notation for 6-(4-benzhydrylpiperazin-1-yl)-N-ethyl-N-naphthalen-1-yl-5-nitropyrimidin-4-amine?
The canonical SMILES for 6-(4-benzhydrylpiperazin-1-yl)-N-ethyl-N-naphthalen-1-yl-5-nitropyrimidin-4-amine is CCN(c1ncnc(N2CCN(C(c3ccccc3)c3ccccc3)CC2)c1[N+](=O)[O-])c1cccc2ccccc12.
What is the InChIKey of 6-(4-benzhydrylpiperazin-1-yl)-N-ethyl-N-naphthalen-1-yl-5-nitropyrimidin-4-amine?
The InChIKey is YITVQPCEUPUSNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H32N6O2/c1-2-38(29-19-11-17-25-12-9-10-18-28(25)29)33-31(39(40)41)32(34-24-35-33)37-22-20-36(21-23-37)30(26-13-5-3-6-14-26)27-15-7-4-8-16-27/h3-19,24,30H,2,20-23H2,1H3.
What are the key properties of 6-(4-benzhydrylpiperazin-1-yl)-N-ethyl-N-naphthalen-1-yl-5-nitropyrimidin-4-amine?
6-(4-benzhydrylpiperazin-1-yl)-N-ethyl-N-naphthalen-1-yl-5-nitropyrimidin-4-amine has a molecular weight of 544.66 g/mol, XLogP of 6.61, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-benzhydrylpiperazin-1-yl)-N-ethyl-N-naphthalen-1-yl-5-nitropyrimidin-4-amine is sourced from PubChem (CID 23484375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).