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

C14H23N7O3 — CID 3302784

IUPAC6-(4-methylpiperazin-1-yl)-5-nitro-2-N-(oxolan-2-ylmethyl)pyrimidine-2,4-diamine
SMILESCN1CCN(c2nc(NCC3CCCO3)nc(N)c2[N+](=O)[O-])CC1
InChIInChI=1S/C14H23N7O3/c1-19-4-6-20(7-5-19)13-11(21(22)23)12(15)17-14(18-13)16-9-10-3-2-8-24-10/h10H,2-9H2,1H3,(H3,15,16,17,18)
InChIKeyQQDFKYDWWQTPHU-UHFFFAOYSA-N
MW337.38 g/mol
LogP0.31
Rot. Bonds5

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

6-(4-methylpiperazin-1-yl)-5-nitro-2-N-(oxolan-2-ylmethyl)pyrimidine-2,4-diamine (PubChem CID 3302784) has the molecular formula C14H23N7O3 and a molecular weight of 337.38 g/mol. Its IUPAC name is 6-(4-methylpiperazin-1-yl)-5-nitro-2-N-(oxolan-2-ylmethyl)pyrimidine-2,4-diamine.

Molecular Properties

Compound Name6-(4-methylpiperazin-1-yl)-5-nitro-2-N-(oxolan-2-ylmethyl)pyrimidine-2,4-diamine
PubChem CID3302784
Molecular FormulaC14H23N7O3
Molecular Weight337.38 g/mol
Exact Mass337.19
IUPAC Name6-(4-methylpiperazin-1-yl)-5-nitro-2-N-(oxolan-2-ylmethyl)pyrimidine-2,4-diamine
SMILESCN1CCN(c2nc(NCC3CCCO3)nc(N)c2[N+](=O)[O-])CC1
InChIInChI=1S/C14H23N7O3/c1-19-4-6-20(7-5-19)13-11(21(22)23)12(15)17-14(18-13)16-9-10-3-2-8-24-10/h10H,2-9H2,1H3,(H3,15,16,17,18)
InChIKeyQQDFKYDWWQTPHU-UHFFFAOYSA-N
XLogP0.31
TPSA122.68 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.38
LogP ≤ 50.31
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-methylpiperazin-1-yl)-5-nitro-2-N-(oxolan-2-ylmethyl)pyrimidine-2,4-diamine?
The IUPAC name of 6-(4-methylpiperazin-1-yl)-5-nitro-2-N-(oxolan-2-ylmethyl)pyrimidine-2,4-diamine (CID 3302784) is 6-(4-methylpiperazin-1-yl)-5-nitro-2-N-(oxolan-2-ylmethyl)pyrimidine-2,4-diamine.
What is the SMILES notation for 6-(4-methylpiperazin-1-yl)-5-nitro-2-N-(oxolan-2-ylmethyl)pyrimidine-2,4-diamine?
The canonical SMILES for 6-(4-methylpiperazin-1-yl)-5-nitro-2-N-(oxolan-2-ylmethyl)pyrimidine-2,4-diamine is CN1CCN(c2nc(NCC3CCCO3)nc(N)c2[N+](=O)[O-])CC1.
What is the InChIKey of 6-(4-methylpiperazin-1-yl)-5-nitro-2-N-(oxolan-2-ylmethyl)pyrimidine-2,4-diamine?
The InChIKey is QQDFKYDWWQTPHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23N7O3/c1-19-4-6-20(7-5-19)13-11(21(22)23)12(15)17-14(18-13)16-9-10-3-2-8-24-10/h10H,2-9H2,1H3,(H3,15,16,17,18).
What are the key properties of 6-(4-methylpiperazin-1-yl)-5-nitro-2-N-(oxolan-2-ylmethyl)pyrimidine-2,4-diamine?
6-(4-methylpiperazin-1-yl)-5-nitro-2-N-(oxolan-2-ylmethyl)pyrimidine-2,4-diamine has a molecular weight of 337.38 g/mol, XLogP of 0.31, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-methylpiperazin-1-yl)-5-nitro-2-N-(oxolan-2-ylmethyl)pyrimidine-2,4-diamine is sourced from PubChem (CID 3302784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).