4-N-benzyl-5-nitro-2-N-prop-2-enylpyrimidine-2,4,6-triamine

C14H16N6O2 — CID 3696019

IUPAC4-N-benzyl-5-nitro-2-N-prop-2-enylpyrimidine-2,4,6-triamine
SMILESC=CCNc1nc(N)c([N+](=O)[O-])c(NCc2ccccc2)n1
InChIInChI=1S/C14H16N6O2/c1-2-8-16-14-18-12(15)11(20(21)22)13(19-14)17-9-10-6-4-3-5-7-10/h2-7H,1,8-9H2,(H4,15,16,17,18,19)
InChIKeyXABMWSSQKUIENI-UHFFFAOYSA-N
MW300.32 g/mol
LogP2.18
Rot. Bonds7

About 4-N-benzyl-5-nitro-2-N-prop-2-enylpyrimidine-2,4,6-triamine

4-N-benzyl-5-nitro-2-N-prop-2-enylpyrimidine-2,4,6-triamine (PubChem CID 3696019) has the molecular formula C14H16N6O2 and a molecular weight of 300.32 g/mol. Its IUPAC name is 4-N-benzyl-5-nitro-2-N-prop-2-enylpyrimidine-2,4,6-triamine.

Molecular Properties

Compound Name4-N-benzyl-5-nitro-2-N-prop-2-enylpyrimidine-2,4,6-triamine
PubChem CID3696019
Molecular FormulaC14H16N6O2
Molecular Weight300.32 g/mol
Exact Mass300.13
IUPAC Name4-N-benzyl-5-nitro-2-N-prop-2-enylpyrimidine-2,4,6-triamine
SMILESC=CCNc1nc(N)c([N+](=O)[O-])c(NCc2ccccc2)n1
InChIInChI=1S/C14H16N6O2/c1-2-8-16-14-18-12(15)11(20(21)22)13(19-14)17-9-10-6-4-3-5-7-10/h2-7H,1,8-9H2,(H4,15,16,17,18,19)
InChIKeyXABMWSSQKUIENI-UHFFFAOYSA-N
XLogP2.18
TPSA119.00 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.32
LogP ≤ 52.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', '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 4-N-benzyl-5-nitro-2-N-prop-2-enylpyrimidine-2,4,6-triamine?
The IUPAC name of 4-N-benzyl-5-nitro-2-N-prop-2-enylpyrimidine-2,4,6-triamine (CID 3696019) is 4-N-benzyl-5-nitro-2-N-prop-2-enylpyrimidine-2,4,6-triamine.
What is the SMILES notation for 4-N-benzyl-5-nitro-2-N-prop-2-enylpyrimidine-2,4,6-triamine?
The canonical SMILES for 4-N-benzyl-5-nitro-2-N-prop-2-enylpyrimidine-2,4,6-triamine is C=CCNc1nc(N)c([N+](=O)[O-])c(NCc2ccccc2)n1.
What is the InChIKey of 4-N-benzyl-5-nitro-2-N-prop-2-enylpyrimidine-2,4,6-triamine?
The InChIKey is XABMWSSQKUIENI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N6O2/c1-2-8-16-14-18-12(15)11(20(21)22)13(19-14)17-9-10-6-4-3-5-7-10/h2-7H,1,8-9H2,(H4,15,16,17,18,19).
What are the key properties of 4-N-benzyl-5-nitro-2-N-prop-2-enylpyrimidine-2,4,6-triamine?
4-N-benzyl-5-nitro-2-N-prop-2-enylpyrimidine-2,4,6-triamine has a molecular weight of 300.32 g/mol, XLogP of 2.18, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-benzyl-5-nitro-2-N-prop-2-enylpyrimidine-2,4,6-triamine is sourced from PubChem (CID 3696019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).