2-N-(4-methoxyphenyl)-5-nitro-6-pyrrolidin-1-ylpyrimidine-2,4-diamine

C15H18N6O3 — CID 3633635

IUPAC2-N-(4-methoxyphenyl)-5-nitro-6-pyrrolidin-1-ylpyrimidine-2,4-diamine
SMILESCOc1ccc(Nc2nc(N)c([N+](=O)[O-])c(N3CCCC3)n2)cc1
InChIInChI=1S/C15H18N6O3/c1-24-11-6-4-10(5-7-11)17-15-18-13(16)12(21(22)23)14(19-15)20-8-2-3-9-20/h4-7H,2-3,8-9H2,1H3,(H3,16,17,18,19)
InChIKeyQNEKMRXVXZNOBY-UHFFFAOYSA-N
MW330.35 g/mol
LogP2.32
Rot. Bonds5

About 2-N-(4-methoxyphenyl)-5-nitro-6-pyrrolidin-1-ylpyrimidine-2,4-diamine

2-N-(4-methoxyphenyl)-5-nitro-6-pyrrolidin-1-ylpyrimidine-2,4-diamine (PubChem CID 3633635) has the molecular formula C15H18N6O3 and a molecular weight of 330.35 g/mol. Its IUPAC name is 2-N-(4-methoxyphenyl)-5-nitro-6-pyrrolidin-1-ylpyrimidine-2,4-diamine.

Molecular Properties

Compound Name2-N-(4-methoxyphenyl)-5-nitro-6-pyrrolidin-1-ylpyrimidine-2,4-diamine
PubChem CID3633635
Molecular FormulaC15H18N6O3
Molecular Weight330.35 g/mol
Exact Mass330.14
IUPAC Name2-N-(4-methoxyphenyl)-5-nitro-6-pyrrolidin-1-ylpyrimidine-2,4-diamine
SMILESCOc1ccc(Nc2nc(N)c([N+](=O)[O-])c(N3CCCC3)n2)cc1
InChIInChI=1S/C15H18N6O3/c1-24-11-6-4-10(5-7-11)17-15-18-13(16)12(21(22)23)14(19-15)20-8-2-3-9-20/h4-7H,2-3,8-9H2,1H3,(H3,16,17,18,19)
InChIKeyQNEKMRXVXZNOBY-UHFFFAOYSA-N
XLogP2.32
TPSA119.44 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.35
LogP ≤ 52.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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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Frequently Asked Questions

What is the IUPAC name of 2-N-(4-methoxyphenyl)-5-nitro-6-pyrrolidin-1-ylpyrimidine-2,4-diamine?
The IUPAC name of 2-N-(4-methoxyphenyl)-5-nitro-6-pyrrolidin-1-ylpyrimidine-2,4-diamine (CID 3633635) is 2-N-(4-methoxyphenyl)-5-nitro-6-pyrrolidin-1-ylpyrimidine-2,4-diamine.
What is the SMILES notation for 2-N-(4-methoxyphenyl)-5-nitro-6-pyrrolidin-1-ylpyrimidine-2,4-diamine?
The canonical SMILES for 2-N-(4-methoxyphenyl)-5-nitro-6-pyrrolidin-1-ylpyrimidine-2,4-diamine is COc1ccc(Nc2nc(N)c([N+](=O)[O-])c(N3CCCC3)n2)cc1.
What is the InChIKey of 2-N-(4-methoxyphenyl)-5-nitro-6-pyrrolidin-1-ylpyrimidine-2,4-diamine?
The InChIKey is QNEKMRXVXZNOBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N6O3/c1-24-11-6-4-10(5-7-11)17-15-18-13(16)12(21(22)23)14(19-15)20-8-2-3-9-20/h4-7H,2-3,8-9H2,1H3,(H3,16,17,18,19).
What are the key properties of 2-N-(4-methoxyphenyl)-5-nitro-6-pyrrolidin-1-ylpyrimidine-2,4-diamine?
2-N-(4-methoxyphenyl)-5-nitro-6-pyrrolidin-1-ylpyrimidine-2,4-diamine has a molecular weight of 330.35 g/mol, XLogP of 2.32, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-(4-methoxyphenyl)-5-nitro-6-pyrrolidin-1-ylpyrimidine-2,4-diamine is sourced from PubChem (CID 3633635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).