2-(2-methylpropyl)-5-nitro-N-prop-2-enyl-6-propoxypyrimidin-4-amine

C14H22N4O3 — CID 82458177

IUPAC2-(2-methylpropyl)-5-nitro-N-prop-2-enyl-6-propoxypyrimidin-4-amine
SMILESC=CCNc1nc(CC(C)C)nc(OCCC)c1[N+](=O)[O-]
InChIInChI=1S/C14H22N4O3/c1-5-7-15-13-12(18(19)20)14(21-8-6-2)17-11(16-13)9-10(3)4/h5,10H,1,6-9H2,2-4H3,(H,15,16,17)
InChIKeyMWCULYMDCSGMSF-UHFFFAOYSA-N
MW294.35 g/mol
LogP2.97
Rot. Bonds9

About 2-(2-methylpropyl)-5-nitro-N-prop-2-enyl-6-propoxypyrimidin-4-amine

2-(2-methylpropyl)-5-nitro-N-prop-2-enyl-6-propoxypyrimidin-4-amine (PubChem CID 82458177) has the molecular formula C14H22N4O3 and a molecular weight of 294.35 g/mol. Its IUPAC name is 2-(2-methylpropyl)-5-nitro-N-prop-2-enyl-6-propoxypyrimidin-4-amine.

Molecular Properties

Compound Name2-(2-methylpropyl)-5-nitro-N-prop-2-enyl-6-propoxypyrimidin-4-amine
PubChem CID82458177
Molecular FormulaC14H22N4O3
Molecular Weight294.35 g/mol
Exact Mass294.17
IUPAC Name2-(2-methylpropyl)-5-nitro-N-prop-2-enyl-6-propoxypyrimidin-4-amine
SMILESC=CCNc1nc(CC(C)C)nc(OCCC)c1[N+](=O)[O-]
InChIInChI=1S/C14H22N4O3/c1-5-7-15-13-12(18(19)20)14(21-8-6-2)17-11(16-13)9-10(3)4/h5,10H,1,6-9H2,2-4H3,(H,15,16,17)
InChIKeyMWCULYMDCSGMSF-UHFFFAOYSA-N
XLogP2.97
TPSA90.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.35
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 2-(2-methylpropyl)-5-nitro-N-prop-2-enyl-6-propoxypyrimidin-4-amine?
The IUPAC name of 2-(2-methylpropyl)-5-nitro-N-prop-2-enyl-6-propoxypyrimidin-4-amine (CID 82458177) is 2-(2-methylpropyl)-5-nitro-N-prop-2-enyl-6-propoxypyrimidin-4-amine.
What is the SMILES notation for 2-(2-methylpropyl)-5-nitro-N-prop-2-enyl-6-propoxypyrimidin-4-amine?
The canonical SMILES for 2-(2-methylpropyl)-5-nitro-N-prop-2-enyl-6-propoxypyrimidin-4-amine is C=CCNc1nc(CC(C)C)nc(OCCC)c1[N+](=O)[O-].
What is the InChIKey of 2-(2-methylpropyl)-5-nitro-N-prop-2-enyl-6-propoxypyrimidin-4-amine?
The InChIKey is MWCULYMDCSGMSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N4O3/c1-5-7-15-13-12(18(19)20)14(21-8-6-2)17-11(16-13)9-10(3)4/h5,10H,1,6-9H2,2-4H3,(H,15,16,17).
What are the key properties of 2-(2-methylpropyl)-5-nitro-N-prop-2-enyl-6-propoxypyrimidin-4-amine?
2-(2-methylpropyl)-5-nitro-N-prop-2-enyl-6-propoxypyrimidin-4-amine has a molecular weight of 294.35 g/mol, XLogP of 2.97, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methylpropyl)-5-nitro-N-prop-2-enyl-6-propoxypyrimidin-4-amine is sourced from PubChem (CID 82458177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).