4-N,4-N-diethyl-6-N-[(4-methylphenyl)methyl]-5-nitropyrimidine-4,6-diamine

C16H21N5O2 — CID 23488750

IUPAC4-N,4-N-diethyl-6-N-[(4-methylphenyl)methyl]-5-nitropyrimidine-4,6-diamine
SMILESCCN(CC)c1ncnc(NCc2ccc(C)cc2)c1[N+](=O)[O-]
InChIInChI=1S/C16H21N5O2/c1-4-20(5-2)16-14(21(22)23)15(18-11-19-16)17-10-13-8-6-12(3)7-9-13/h6-9,11H,4-5,10H2,1-3H3,(H,17,18,19)
InChIKeyOTOVLDOLTOOOQL-UHFFFAOYSA-N
MW315.38 g/mol
LogP3.15
Rot. Bonds7

About 4-N,4-N-diethyl-6-N-[(4-methylphenyl)methyl]-5-nitropyrimidine-4,6-diamine

4-N,4-N-diethyl-6-N-[(4-methylphenyl)methyl]-5-nitropyrimidine-4,6-diamine (PubChem CID 23488750) has the molecular formula C16H21N5O2 and a molecular weight of 315.38 g/mol. Its IUPAC name is 4-N,4-N-diethyl-6-N-[(4-methylphenyl)methyl]-5-nitropyrimidine-4,6-diamine.

Molecular Properties

Compound Name4-N,4-N-diethyl-6-N-[(4-methylphenyl)methyl]-5-nitropyrimidine-4,6-diamine
PubChem CID23488750
Molecular FormulaC16H21N5O2
Molecular Weight315.38 g/mol
Exact Mass315.17
IUPAC Name4-N,4-N-diethyl-6-N-[(4-methylphenyl)methyl]-5-nitropyrimidine-4,6-diamine
SMILESCCN(CC)c1ncnc(NCc2ccc(C)cc2)c1[N+](=O)[O-]
InChIInChI=1S/C16H21N5O2/c1-4-20(5-2)16-14(21(22)23)15(18-11-19-16)17-10-13-8-6-12(3)7-9-13/h6-9,11H,4-5,10H2,1-3H3,(H,17,18,19)
InChIKeyOTOVLDOLTOOOQL-UHFFFAOYSA-N
XLogP3.15
TPSA84.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.38
LogP ≤ 53.15
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-diethyl-6-N-[(4-fluorophenyl)methyl]-5-nitropyrimidine-4,6-diamine
CID 23488811
6-N-[(4-chlorophenyl)methyl]-4-N,4-N-diethyl-5-nitropyrimidine-4,6-diamine
CID 23488753
4-N-butyl-4-N-methyl-6-N-[(4-methylphenyl)methyl]-5-nitropyrimidine-4,6-diamine
CID 23491775
4-N-methyl-6-N-[(4-methylphenyl)methyl]-5-nitro-4-N-phenylpyrimidine-4,6-diamine
CID 22526966
4-N-[(4-chlorophenyl)methyl]-6-N-[(4-methylphenyl)methyl]-5-nitropyrimidine-4,6-diamine
CID 22534610
4-N-tert-butyl-6-N-[(4-methylphenyl)methyl]-5-nitropyrimidine-4,6-diamine
CID 23478760
4-N-[(4-methoxyphenyl)methyl]-6-N-[(4-methylphenyl)methyl]-5-nitropyrimidine-4,6-diamine
CID 23494657
4-N-(2,4-dimethylphenyl)-6-N-[(4-methylphenyl)methyl]-5-nitropyrimidine-4,6-diamine
CID 23495449
6-N-[(4-methylphenyl)methyl]-5-nitro-4-N-phenylpyrimidine-4,6-diamine
CID 22531801
6-N-[(4-methylphenyl)methyl]-5-nitro-4-N-pyridin-4-ylpyrimidine-4,6-diamine
CID 23482023
N-[(4-methylphenyl)methyl]-5-nitro-6-(2-phenylhydrazinyl)pyrimidin-4-amine
CID 22526677
4-N,6-N-diethyl-5-nitro-4-N-propylpyrimidine-4,6-diamine
CID 80773861

Frequently Asked Questions

What is the IUPAC name of 4-N,4-N-diethyl-6-N-[(4-methylphenyl)methyl]-5-nitropyrimidine-4,6-diamine?
The IUPAC name of 4-N,4-N-diethyl-6-N-[(4-methylphenyl)methyl]-5-nitropyrimidine-4,6-diamine (CID 23488750) is 4-N,4-N-diethyl-6-N-[(4-methylphenyl)methyl]-5-nitropyrimidine-4,6-diamine.
What is the SMILES notation for 4-N,4-N-diethyl-6-N-[(4-methylphenyl)methyl]-5-nitropyrimidine-4,6-diamine?
The canonical SMILES for 4-N,4-N-diethyl-6-N-[(4-methylphenyl)methyl]-5-nitropyrimidine-4,6-diamine is CCN(CC)c1ncnc(NCc2ccc(C)cc2)c1[N+](=O)[O-].
What is the InChIKey of 4-N,4-N-diethyl-6-N-[(4-methylphenyl)methyl]-5-nitropyrimidine-4,6-diamine?
The InChIKey is OTOVLDOLTOOOQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N5O2/c1-4-20(5-2)16-14(21(22)23)15(18-11-19-16)17-10-13-8-6-12(3)7-9-13/h6-9,11H,4-5,10H2,1-3H3,(H,17,18,19).
What are the key properties of 4-N,4-N-diethyl-6-N-[(4-methylphenyl)methyl]-5-nitropyrimidine-4,6-diamine?
4-N,4-N-diethyl-6-N-[(4-methylphenyl)methyl]-5-nitropyrimidine-4,6-diamine has a molecular weight of 315.38 g/mol, XLogP of 3.15, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N,4-N-diethyl-6-N-[(4-methylphenyl)methyl]-5-nitropyrimidine-4,6-diamine is sourced from PubChem (CID 23488750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).