4-N,6-dimethyl-5-nitro-4-N-pentylpyrimidine-2,4-diamine

C11H19N5O2 — CID 114044299

IUPAC4-N,6-dimethyl-5-nitro-4-N-pentylpyrimidine-2,4-diamine
SMILESCCCCCN(C)c1nc(N)nc(C)c1[N+](=O)[O-]
InChIInChI=1S/C11H19N5O2/c1-4-5-6-7-15(3)10-9(16(17)18)8(2)13-11(12)14-10/h4-7H2,1-3H3,(H2,12,13,14)
InChIKeyPGRXJRQLXOLZSP-UHFFFAOYSA-N
MW253.31 g/mol
LogP1.90
Rot. Bonds6

About 4-N,6-dimethyl-5-nitro-4-N-pentylpyrimidine-2,4-diamine

4-N,6-dimethyl-5-nitro-4-N-pentylpyrimidine-2,4-diamine (PubChem CID 114044299) has the molecular formula C11H19N5O2 and a molecular weight of 253.31 g/mol. Its IUPAC name is 4-N,6-dimethyl-5-nitro-4-N-pentylpyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-N,6-dimethyl-5-nitro-4-N-pentylpyrimidine-2,4-diamine
PubChem CID114044299
Molecular FormulaC11H19N5O2
Molecular Weight253.31 g/mol
Exact Mass253.15
IUPAC Name4-N,6-dimethyl-5-nitro-4-N-pentylpyrimidine-2,4-diamine
SMILESCCCCCN(C)c1nc(N)nc(C)c1[N+](=O)[O-]
InChIInChI=1S/C11H19N5O2/c1-4-5-6-7-15(3)10-9(16(17)18)8(2)13-11(12)14-10/h4-7H2,1-3H3,(H2,12,13,14)
InChIKeyPGRXJRQLXOLZSP-UHFFFAOYSA-N
XLogP1.90
TPSA98.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.31
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-N,6-dimethyl-4-N-(2-methylbutyl)-5-nitropyrimidine-2,4-diamine
CID 114044301
4-N-hexyl-6-methyl-5-nitropyrimidine-2,4-diamine
CID 114044764
4-N,2-dimethyl-4-N-pentyl-1H-imidazole-4,5-diamine
CID 114995509
6-N-ethyl-2-N-methyl-3-nitro-2-N-pentylpyridine-2,6-diamine
CID 80782981
N-butyl-2-chloro-N-cyclopropyl-6-methyl-5-nitropyrimidin-4-amine
CID 114043194
N-butyl-6-chloro-N-methyl-3-nitropyridin-2-amine
CID 43152647
4-N-butyl-4-N-methyl-6-N-[(4-methylphenyl)methyl]-5-nitropyrimidine-4,6-diamine
CID 23491775
6-ethyl-4-N-methyl-4-N-pentylthieno[2,3-d]pyrimidine-2,4-diamine
CID 103324668
3-hydrazinyl-N-methyl-2-nitro-N-pentylaniline
CID 80895010
6-N-butyl-6-N-methyl-4-N,4-N-bis(2-methylpropyl)-5-nitropyrimidine-4,6-diamine
CID 23491699
1-[(2-amino-6-methyl-5-nitropyrimidin-4-yl)amino]-2-methylpentan-2-ol
CID 106296268
4-methyl-5-nitro-6-prop-2-enoxypyrimidin-2-amine
CID 25421423

Frequently Asked Questions

What is the IUPAC name of 4-N,6-dimethyl-5-nitro-4-N-pentylpyrimidine-2,4-diamine?
The IUPAC name of 4-N,6-dimethyl-5-nitro-4-N-pentylpyrimidine-2,4-diamine (CID 114044299) is 4-N,6-dimethyl-5-nitro-4-N-pentylpyrimidine-2,4-diamine.
What is the SMILES notation for 4-N,6-dimethyl-5-nitro-4-N-pentylpyrimidine-2,4-diamine?
The canonical SMILES for 4-N,6-dimethyl-5-nitro-4-N-pentylpyrimidine-2,4-diamine is CCCCCN(C)c1nc(N)nc(C)c1[N+](=O)[O-].
What is the InChIKey of 4-N,6-dimethyl-5-nitro-4-N-pentylpyrimidine-2,4-diamine?
The InChIKey is PGRXJRQLXOLZSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19N5O2/c1-4-5-6-7-15(3)10-9(16(17)18)8(2)13-11(12)14-10/h4-7H2,1-3H3,(H2,12,13,14).
What are the key properties of 4-N,6-dimethyl-5-nitro-4-N-pentylpyrimidine-2,4-diamine?
4-N,6-dimethyl-5-nitro-4-N-pentylpyrimidine-2,4-diamine has a molecular weight of 253.31 g/mol, XLogP of 1.90, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N,6-dimethyl-5-nitro-4-N-pentylpyrimidine-2,4-diamine is sourced from PubChem (CID 114044299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).