5-[4-(butylamino)-3-nitrophenyl]-6-ethylpyrimidine-2,4-diamine

C16H22N6O2 — CID 3967929

IUPAC5-[4-(butylamino)-3-nitrophenyl]-6-ethylpyrimidine-2,4-diamine
SMILESCCCCNc1ccc(-c2c(N)nc(N)nc2CC)cc1[N+](=O)[O-]
InChIInChI=1S/C16H22N6O2/c1-3-5-8-19-12-7-6-10(9-13(12)22(23)24)14-11(4-2)20-16(18)21-15(14)17/h6-7,9,19H,3-5,8H2,1-2H3,(H4,17,18,20,21)
InChIKeySFRBAHTXVPYXJU-UHFFFAOYSA-N
MW330.39 g/mol
LogP2.99
Rot. Bonds7

About 5-[4-(butylamino)-3-nitrophenyl]-6-ethylpyrimidine-2,4-diamine

5-[4-(butylamino)-3-nitrophenyl]-6-ethylpyrimidine-2,4-diamine (PubChem CID 3967929) has the molecular formula C16H22N6O2 and a molecular weight of 330.39 g/mol. Its IUPAC name is 5-[4-(butylamino)-3-nitrophenyl]-6-ethylpyrimidine-2,4-diamine.

Molecular Properties

Compound Name5-[4-(butylamino)-3-nitrophenyl]-6-ethylpyrimidine-2,4-diamine
PubChem CID3967929
Molecular FormulaC16H22N6O2
Molecular Weight330.39 g/mol
Exact Mass330.18
IUPAC Name5-[4-(butylamino)-3-nitrophenyl]-6-ethylpyrimidine-2,4-diamine
SMILESCCCCNc1ccc(-c2c(N)nc(N)nc2CC)cc1[N+](=O)[O-]
InChIInChI=1S/C16H22N6O2/c1-3-5-8-19-12-7-6-10(9-13(12)22(23)24)14-11(4-2)20-16(18)21-15(14)17/h6-7,9,19H,3-5,8H2,1-2H3,(H4,17,18,20,21)
InChIKeySFRBAHTXVPYXJU-UHFFFAOYSA-N
XLogP2.99
TPSA132.99 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.39
LogP ≤ 52.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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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Frequently Asked Questions

What is the IUPAC name of 5-[4-(butylamino)-3-nitrophenyl]-6-ethylpyrimidine-2,4-diamine?
The IUPAC name of 5-[4-(butylamino)-3-nitrophenyl]-6-ethylpyrimidine-2,4-diamine (CID 3967929) is 5-[4-(butylamino)-3-nitrophenyl]-6-ethylpyrimidine-2,4-diamine.
What is the SMILES notation for 5-[4-(butylamino)-3-nitrophenyl]-6-ethylpyrimidine-2,4-diamine?
The canonical SMILES for 5-[4-(butylamino)-3-nitrophenyl]-6-ethylpyrimidine-2,4-diamine is CCCCNc1ccc(-c2c(N)nc(N)nc2CC)cc1[N+](=O)[O-].
What is the InChIKey of 5-[4-(butylamino)-3-nitrophenyl]-6-ethylpyrimidine-2,4-diamine?
The InChIKey is SFRBAHTXVPYXJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N6O2/c1-3-5-8-19-12-7-6-10(9-13(12)22(23)24)14-11(4-2)20-16(18)21-15(14)17/h6-7,9,19H,3-5,8H2,1-2H3,(H4,17,18,20,21).
What are the key properties of 5-[4-(butylamino)-3-nitrophenyl]-6-ethylpyrimidine-2,4-diamine?
5-[4-(butylamino)-3-nitrophenyl]-6-ethylpyrimidine-2,4-diamine has a molecular weight of 330.39 g/mol, XLogP of 2.99, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(butylamino)-3-nitrophenyl]-6-ethylpyrimidine-2,4-diamine is sourced from PubChem (CID 3967929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).