6-(4-benzylpiperazin-1-yl)-5-nitro-2-N-(oxolan-2-ylmethyl)pyrimidine-2,4-diamine

C20H27N7O3 — CID 3494968

IUPAC6-(4-benzylpiperazin-1-yl)-5-nitro-2-N-(oxolan-2-ylmethyl)pyrimidine-2,4-diamine
SMILESNc1nc(NCC2CCCO2)nc(N2CCN(Cc3ccccc3)CC2)c1[N+](=O)[O-]
InChIInChI=1S/C20H27N7O3/c21-18-17(27(28)29)19(24-20(23-18)22-13-16-7-4-12-30-16)26-10-8-25(9-11-26)14-15-5-2-1-3-6-15/h1-3,5-6,16H,4,7-14H2,(H3,21,22,23,24)
InChIKeyJSQFTPXRKKWONE-UHFFFAOYSA-N
MW413.48 g/mol
LogP1.88
Rot. Bonds7

About 6-(4-benzylpiperazin-1-yl)-5-nitro-2-N-(oxolan-2-ylmethyl)pyrimidine-2,4-diamine

6-(4-benzylpiperazin-1-yl)-5-nitro-2-N-(oxolan-2-ylmethyl)pyrimidine-2,4-diamine (PubChem CID 3494968) has the molecular formula C20H27N7O3 and a molecular weight of 413.48 g/mol. Its IUPAC name is 6-(4-benzylpiperazin-1-yl)-5-nitro-2-N-(oxolan-2-ylmethyl)pyrimidine-2,4-diamine.

Molecular Properties

Compound Name6-(4-benzylpiperazin-1-yl)-5-nitro-2-N-(oxolan-2-ylmethyl)pyrimidine-2,4-diamine
PubChem CID3494968
Molecular FormulaC20H27N7O3
Molecular Weight413.48 g/mol
Exact Mass413.22
IUPAC Name6-(4-benzylpiperazin-1-yl)-5-nitro-2-N-(oxolan-2-ylmethyl)pyrimidine-2,4-diamine
SMILESNc1nc(NCC2CCCO2)nc(N2CCN(Cc3ccccc3)CC2)c1[N+](=O)[O-]
InChIInChI=1S/C20H27N7O3/c21-18-17(27(28)29)19(24-20(23-18)22-13-16-7-4-12-30-16)26-10-8-25(9-11-26)14-15-5-2-1-3-6-15/h1-3,5-6,16H,4,7-14H2,(H3,21,22,23,24)
InChIKeyJSQFTPXRKKWONE-UHFFFAOYSA-N
XLogP1.88
TPSA122.68 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.48
LogP ≤ 51.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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 6-(4-benzylpiperazin-1-yl)-5-nitro-2-N-(oxolan-2-ylmethyl)pyrimidine-2,4-diamine?
The IUPAC name of 6-(4-benzylpiperazin-1-yl)-5-nitro-2-N-(oxolan-2-ylmethyl)pyrimidine-2,4-diamine (CID 3494968) is 6-(4-benzylpiperazin-1-yl)-5-nitro-2-N-(oxolan-2-ylmethyl)pyrimidine-2,4-diamine.
What is the SMILES notation for 6-(4-benzylpiperazin-1-yl)-5-nitro-2-N-(oxolan-2-ylmethyl)pyrimidine-2,4-diamine?
The canonical SMILES for 6-(4-benzylpiperazin-1-yl)-5-nitro-2-N-(oxolan-2-ylmethyl)pyrimidine-2,4-diamine is Nc1nc(NCC2CCCO2)nc(N2CCN(Cc3ccccc3)CC2)c1[N+](=O)[O-].
What is the InChIKey of 6-(4-benzylpiperazin-1-yl)-5-nitro-2-N-(oxolan-2-ylmethyl)pyrimidine-2,4-diamine?
The InChIKey is JSQFTPXRKKWONE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N7O3/c21-18-17(27(28)29)19(24-20(23-18)22-13-16-7-4-12-30-16)26-10-8-25(9-11-26)14-15-5-2-1-3-6-15/h1-3,5-6,16H,4,7-14H2,(H3,21,22,23,24).
What are the key properties of 6-(4-benzylpiperazin-1-yl)-5-nitro-2-N-(oxolan-2-ylmethyl)pyrimidine-2,4-diamine?
6-(4-benzylpiperazin-1-yl)-5-nitro-2-N-(oxolan-2-ylmethyl)pyrimidine-2,4-diamine has a molecular weight of 413.48 g/mol, XLogP of 1.88, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-benzylpiperazin-1-yl)-5-nitro-2-N-(oxolan-2-ylmethyl)pyrimidine-2,4-diamine is sourced from PubChem (CID 3494968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).