[[6-(dibenzylamino)-5-nitropyrimidin-4-yl]amino] piperidine-1-carboxylate

C24H26N6O4 — CID 140662189

IUPAC[[6-(dibenzylamino)-5-nitropyrimidin-4-yl]amino] piperidine-1-carboxylate
SMILESO=C(ONc1ncnc(N(Cc2ccccc2)Cc2ccccc2)c1[N+](=O)[O-])N1CCCCC1
InChIInChI=1S/C24H26N6O4/c31-24(28-14-8-3-9-15-28)34-27-22-21(30(32)33)23(26-18-25-22)29(16-19-10-4-1-5-11-19)17-20-12-6-2-7-13-20/h1-2,4-7,10-13,18H,3,8-9,14-17H2,(H,25,26,27)
InChIKeyYPVYVDHJASHCID-UHFFFAOYSA-N
MW462.51 g/mol
LogP4.54
Rot. Bonds8

About [[6-(dibenzylamino)-5-nitropyrimidin-4-yl]amino] piperidine-1-carboxylate

[[6-(dibenzylamino)-5-nitropyrimidin-4-yl]amino] piperidine-1-carboxylate (PubChem CID 140662189) has the molecular formula C24H26N6O4 and a molecular weight of 462.51 g/mol. Its IUPAC name is [[6-(dibenzylamino)-5-nitropyrimidin-4-yl]amino] piperidine-1-carboxylate.

Molecular Properties

Compound Name[[6-(dibenzylamino)-5-nitropyrimidin-4-yl]amino] piperidine-1-carboxylate
PubChem CID140662189
Molecular FormulaC24H26N6O4
Molecular Weight462.51 g/mol
Exact Mass462.20
IUPAC Name[[6-(dibenzylamino)-5-nitropyrimidin-4-yl]amino] piperidine-1-carboxylate
SMILESO=C(ONc1ncnc(N(Cc2ccccc2)Cc2ccccc2)c1[N+](=O)[O-])N1CCCCC1
InChIInChI=1S/C24H26N6O4/c31-24(28-14-8-3-9-15-28)34-27-22-21(30(32)33)23(26-18-25-22)29(16-19-10-4-1-5-11-19)17-20-12-6-2-7-13-20/h1-2,4-7,10-13,18H,3,8-9,14-17H2,(H,25,26,27)
InChIKeyYPVYVDHJASHCID-UHFFFAOYSA-N
XLogP4.54
TPSA113.73 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.51
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

4-N,4-N-dibenzyl-6-N-cycloheptyl-5-nitropyrimidine-4,6-diamine
CID 23488429
4-N,4-N-dibenzyl-6-N-ethyl-5-nitropyrimidine-4,6-diamine
CID 23487064
4-N,4-N-dibenzyl-5-nitro-6-N-piperidin-3-ylpyrimidine-4,6-diamine
CID 174672636
4-N,4-N-dibenzyl-6-N-(2-methoxyethyl)-5-nitropyrimidine-4,6-diamine
CID 23488361
1-[4-[[6-(dibenzylamino)-5-nitropyrimidin-4-yl]amino]phenyl]ethanone
CID 23488349
N'-[6-(dibenzylamino)-5-nitropyrimidin-4-yl]-2-methoxybenzohydrazide
CID 23488376
4-N,4-N-dibenzyl-5-nitropyrimidine-4,6-diamine
CID 23488261
4-N,4-N-dibenzyl-5-nitro-6-N-(1,3-thiazol-2-yl)pyrimidine-4,6-diamine
CID 23488332
N'-[6-(dibenzylamino)-5-nitropyrimidin-4-yl]-3-nitrobenzohydrazide
CID 23488375
4-N,4-N-dibenzyl-6-N-(3-chlorophenyl)-5-nitropyrimidine-4,6-diamine
CID 23488339
4-N,4-N-dibenzyl-6-N-(3-chloro-4-methylphenyl)-5-nitropyrimidine-4,6-diamine
CID 23485212
3-chloro-N'-[6-(dibenzylamino)-5-nitropyrimidin-4-yl]benzohydrazide
CID 23488377

Frequently Asked Questions

What is the IUPAC name of [[6-(dibenzylamino)-5-nitropyrimidin-4-yl]amino] piperidine-1-carboxylate?
The IUPAC name of [[6-(dibenzylamino)-5-nitropyrimidin-4-yl]amino] piperidine-1-carboxylate (CID 140662189) is [[6-(dibenzylamino)-5-nitropyrimidin-4-yl]amino] piperidine-1-carboxylate.
What is the SMILES notation for [[6-(dibenzylamino)-5-nitropyrimidin-4-yl]amino] piperidine-1-carboxylate?
The canonical SMILES for [[6-(dibenzylamino)-5-nitropyrimidin-4-yl]amino] piperidine-1-carboxylate is O=C(ONc1ncnc(N(Cc2ccccc2)Cc2ccccc2)c1[N+](=O)[O-])N1CCCCC1.
What is the InChIKey of [[6-(dibenzylamino)-5-nitropyrimidin-4-yl]amino] piperidine-1-carboxylate?
The InChIKey is YPVYVDHJASHCID-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N6O4/c31-24(28-14-8-3-9-15-28)34-27-22-21(30(32)33)23(26-18-25-22)29(16-19-10-4-1-5-11-19)17-20-12-6-2-7-13-20/h1-2,4-7,10-13,18H,3,8-9,14-17H2,(H,25,26,27).
What are the key properties of [[6-(dibenzylamino)-5-nitropyrimidin-4-yl]amino] piperidine-1-carboxylate?
[[6-(dibenzylamino)-5-nitropyrimidin-4-yl]amino] piperidine-1-carboxylate has a molecular weight of 462.51 g/mol, XLogP of 4.54, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [[6-(dibenzylamino)-5-nitropyrimidin-4-yl]amino] piperidine-1-carboxylate is sourced from PubChem (CID 140662189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).