4-N,4-N-dibenzyl-6-N-ethyl-5-nitropyrimidine-4,6-diamine

C20H21N5O2 — CID 23487064

IUPAC4-N,4-N-dibenzyl-6-N-ethyl-5-nitropyrimidine-4,6-diamine
SMILESCCNc1ncnc(N(Cc2ccccc2)Cc2ccccc2)c1[N+](=O)[O-]
InChIInChI=1S/C20H21N5O2/c1-2-21-19-18(25(26)27)20(23-15-22-19)24(13-16-9-5-3-6-10-16)14-17-11-7-4-8-12-17/h3-12,15H,2,13-14H2,1H3,(H,21,22,23)
InChIKeyCHNFOPAHNSZSIG-UHFFFAOYSA-N
MW363.42 g/mol
LogP4.02
Rot. Bonds8

About 4-N,4-N-dibenzyl-6-N-ethyl-5-nitropyrimidine-4,6-diamine

4-N,4-N-dibenzyl-6-N-ethyl-5-nitropyrimidine-4,6-diamine (PubChem CID 23487064) has the molecular formula C20H21N5O2 and a molecular weight of 363.42 g/mol. Its IUPAC name is 4-N,4-N-dibenzyl-6-N-ethyl-5-nitropyrimidine-4,6-diamine.

Molecular Properties

Compound Name4-N,4-N-dibenzyl-6-N-ethyl-5-nitropyrimidine-4,6-diamine
PubChem CID23487064
Molecular FormulaC20H21N5O2
Molecular Weight363.42 g/mol
Exact Mass363.17
IUPAC Name4-N,4-N-dibenzyl-6-N-ethyl-5-nitropyrimidine-4,6-diamine
SMILESCCNc1ncnc(N(Cc2ccccc2)Cc2ccccc2)c1[N+](=O)[O-]
InChIInChI=1S/C20H21N5O2/c1-2-21-19-18(25(26)27)20(23-15-22-19)24(13-16-9-5-3-6-10-16)14-17-11-7-4-8-12-17/h3-12,15H,2,13-14H2,1H3,(H,21,22,23)
InChIKeyCHNFOPAHNSZSIG-UHFFFAOYSA-N
XLogP4.02
TPSA84.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.42
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-(2-methoxyethyl)-5-nitropyrimidine-4,6-diamine
CID 23488361
4-N,4-N-dibenzyl-6-N-cycloheptyl-5-nitropyrimidine-4,6-diamine
CID 23488429
4-N,6-N-diethyl-5-nitro-4-N-propylpyrimidine-4,6-diamine
CID 80773861
4-N-benzyl-4-N-methyl-5-nitro-6-N-prop-2-enylpyrimidine-4,6-diamine
CID 23477932
4-N,4-N-dibenzyl-5-nitropyrimidine-4,6-diamine
CID 23488261
1-[4-[[6-(dibenzylamino)-5-nitropyrimidin-4-yl]amino]phenyl]ethanone
CID 23488349
4-N,4-N-dibenzyl-6-N-ethylpyrimidine-4,5,6-triamine
CID 19135166
4-N,4-N-dibenzyl-5-nitro-6-N-(1,3-thiazol-2-yl)pyrimidine-4,6-diamine
CID 23488332
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
4-N,4-N-dibenzyl-6-N-(5-chloro-2,4-dimethoxyphenyl)-5-nitropyrimidine-4,6-diamine
CID 23488409
4-N,4-N-dibenzyl-5-nitro-6-N-piperidin-3-ylpyrimidine-4,6-diamine
CID 174672636

Frequently Asked Questions

What is the IUPAC name of 4-N,4-N-dibenzyl-6-N-ethyl-5-nitropyrimidine-4,6-diamine?
The IUPAC name of 4-N,4-N-dibenzyl-6-N-ethyl-5-nitropyrimidine-4,6-diamine (CID 23487064) is 4-N,4-N-dibenzyl-6-N-ethyl-5-nitropyrimidine-4,6-diamine.
What is the SMILES notation for 4-N,4-N-dibenzyl-6-N-ethyl-5-nitropyrimidine-4,6-diamine?
The canonical SMILES for 4-N,4-N-dibenzyl-6-N-ethyl-5-nitropyrimidine-4,6-diamine is CCNc1ncnc(N(Cc2ccccc2)Cc2ccccc2)c1[N+](=O)[O-].
What is the InChIKey of 4-N,4-N-dibenzyl-6-N-ethyl-5-nitropyrimidine-4,6-diamine?
The InChIKey is CHNFOPAHNSZSIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N5O2/c1-2-21-19-18(25(26)27)20(23-15-22-19)24(13-16-9-5-3-6-10-16)14-17-11-7-4-8-12-17/h3-12,15H,2,13-14H2,1H3,(H,21,22,23).
What are the key properties of 4-N,4-N-dibenzyl-6-N-ethyl-5-nitropyrimidine-4,6-diamine?
4-N,4-N-dibenzyl-6-N-ethyl-5-nitropyrimidine-4,6-diamine has a molecular weight of 363.42 g/mol, XLogP of 4.02, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N,4-N-dibenzyl-6-N-ethyl-5-nitropyrimidine-4,6-diamine is sourced from PubChem (CID 23487064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).