2-N-(4-chlorophenyl)-4-N-(furan-2-ylmethyl)-5-nitropyrimidine-2,4,6-triamine

C15H13ClN6O3 — CID 3624808

IUPAC2-N-(4-chlorophenyl)-4-N-(furan-2-ylmethyl)-5-nitropyrimidine-2,4,6-triamine
SMILESNc1nc(Nc2ccc(Cl)cc2)nc(NCc2ccco2)c1[N+](=O)[O-]
InChIInChI=1S/C15H13ClN6O3/c16-9-3-5-10(6-4-9)19-15-20-13(17)12(22(23)24)14(21-15)18-8-11-2-1-7-25-11/h1-7H,8H2,(H4,17,18,19,20,21)
InChIKeyMALOHMIENOTYNC-UHFFFAOYSA-N
MW360.76 g/mol
LogP3.57
Rot. Bonds6

About 2-N-(4-chlorophenyl)-4-N-(furan-2-ylmethyl)-5-nitropyrimidine-2,4,6-triamine

2-N-(4-chlorophenyl)-4-N-(furan-2-ylmethyl)-5-nitropyrimidine-2,4,6-triamine (PubChem CID 3624808) has the molecular formula C15H13ClN6O3 and a molecular weight of 360.76 g/mol. Its IUPAC name is 2-N-(4-chlorophenyl)-4-N-(furan-2-ylmethyl)-5-nitropyrimidine-2,4,6-triamine.

Molecular Properties

Compound Name2-N-(4-chlorophenyl)-4-N-(furan-2-ylmethyl)-5-nitropyrimidine-2,4,6-triamine
PubChem CID3624808
Molecular FormulaC15H13ClN6O3
Molecular Weight360.76 g/mol
Exact Mass360.07
IUPAC Name2-N-(4-chlorophenyl)-4-N-(furan-2-ylmethyl)-5-nitropyrimidine-2,4,6-triamine
SMILESNc1nc(Nc2ccc(Cl)cc2)nc(NCc2ccco2)c1[N+](=O)[O-]
InChIInChI=1S/C15H13ClN6O3/c16-9-3-5-10(6-4-9)19-15-20-13(17)12(22(23)24)14(21-15)18-8-11-2-1-7-25-11/h1-7H,8H2,(H4,17,18,19,20,21)
InChIKeyMALOHMIENOTYNC-UHFFFAOYSA-N
XLogP3.57
TPSA132.14 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.76
LogP ≤ 53.57
H-Bond Donors ≤ 53
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-chlorophenyl)-4-N-(furan-2-ylmethyl)-5-nitropyrimidine-2,4,6-triamine?
The IUPAC name of 2-N-(4-chlorophenyl)-4-N-(furan-2-ylmethyl)-5-nitropyrimidine-2,4,6-triamine (CID 3624808) is 2-N-(4-chlorophenyl)-4-N-(furan-2-ylmethyl)-5-nitropyrimidine-2,4,6-triamine.
What is the SMILES notation for 2-N-(4-chlorophenyl)-4-N-(furan-2-ylmethyl)-5-nitropyrimidine-2,4,6-triamine?
The canonical SMILES for 2-N-(4-chlorophenyl)-4-N-(furan-2-ylmethyl)-5-nitropyrimidine-2,4,6-triamine is Nc1nc(Nc2ccc(Cl)cc2)nc(NCc2ccco2)c1[N+](=O)[O-].
What is the InChIKey of 2-N-(4-chlorophenyl)-4-N-(furan-2-ylmethyl)-5-nitropyrimidine-2,4,6-triamine?
The InChIKey is MALOHMIENOTYNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13ClN6O3/c16-9-3-5-10(6-4-9)19-15-20-13(17)12(22(23)24)14(21-15)18-8-11-2-1-7-25-11/h1-7H,8H2,(H4,17,18,19,20,21).
What are the key properties of 2-N-(4-chlorophenyl)-4-N-(furan-2-ylmethyl)-5-nitropyrimidine-2,4,6-triamine?
2-N-(4-chlorophenyl)-4-N-(furan-2-ylmethyl)-5-nitropyrimidine-2,4,6-triamine has a molecular weight of 360.76 g/mol, XLogP of 3.57, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-(4-chlorophenyl)-4-N-(furan-2-ylmethyl)-5-nitropyrimidine-2,4,6-triamine is sourced from PubChem (CID 3624808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).