2-N-(naphthalen-1-ylmethyl)-5-nitro-4-N-(piperidin-4-ylmethyl)pyrimidine-2,4-diamine

C21H24N6O2 — CID 10046040

IUPAC2-N-(naphthalen-1-ylmethyl)-5-nitro-4-N-(piperidin-4-ylmethyl)pyrimidine-2,4-diamine
SMILESO=[N+]([O-])c1cnc(NCc2cccc3ccccc23)nc1NCC1CCNCC1
InChIInChI=1S/C21H24N6O2/c28-27(29)19-14-25-21(26-20(19)23-12-15-8-10-22-11-9-15)24-13-17-6-3-5-16-4-1-2-7-18(16)17/h1-7,14-15,22H,8-13H2,(H2,23,24,25,26)
InChIKeyYXZZADCCROTROU-UHFFFAOYSA-N
MW392.46 g/mol
LogP3.56
Rot. Bonds7

About 2-N-(naphthalen-1-ylmethyl)-5-nitro-4-N-(piperidin-4-ylmethyl)pyrimidine-2,4-diamine

2-N-(naphthalen-1-ylmethyl)-5-nitro-4-N-(piperidin-4-ylmethyl)pyrimidine-2,4-diamine (PubChem CID 10046040) has the molecular formula C21H24N6O2 and a molecular weight of 392.46 g/mol. Its IUPAC name is 2-N-(naphthalen-1-ylmethyl)-5-nitro-4-N-(piperidin-4-ylmethyl)pyrimidine-2,4-diamine.

Molecular Properties

Compound Name2-N-(naphthalen-1-ylmethyl)-5-nitro-4-N-(piperidin-4-ylmethyl)pyrimidine-2,4-diamine
PubChem CID10046040
Molecular FormulaC21H24N6O2
Molecular Weight392.46 g/mol
Exact Mass392.20
IUPAC Name2-N-(naphthalen-1-ylmethyl)-5-nitro-4-N-(piperidin-4-ylmethyl)pyrimidine-2,4-diamine
SMILESO=[N+]([O-])c1cnc(NCc2cccc3ccccc23)nc1NCC1CCNCC1
InChIInChI=1S/C21H24N6O2/c28-27(29)19-14-25-21(26-20(19)23-12-15-8-10-22-11-9-15)24-13-17-6-3-5-16-4-1-2-7-18(16)17/h1-7,14-15,22H,8-13H2,(H2,23,24,25,26)
InChIKeyYXZZADCCROTROU-UHFFFAOYSA-N
XLogP3.56
TPSA105.01 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.46
LogP ≤ 53.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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-(naphthalen-1-ylmethyl)-5-nitro-4-N-(piperidin-4-ylmethyl)pyrimidine-2,4-diamine?
The IUPAC name of 2-N-(naphthalen-1-ylmethyl)-5-nitro-4-N-(piperidin-4-ylmethyl)pyrimidine-2,4-diamine (CID 10046040) is 2-N-(naphthalen-1-ylmethyl)-5-nitro-4-N-(piperidin-4-ylmethyl)pyrimidine-2,4-diamine.
What is the SMILES notation for 2-N-(naphthalen-1-ylmethyl)-5-nitro-4-N-(piperidin-4-ylmethyl)pyrimidine-2,4-diamine?
The canonical SMILES for 2-N-(naphthalen-1-ylmethyl)-5-nitro-4-N-(piperidin-4-ylmethyl)pyrimidine-2,4-diamine is O=[N+]([O-])c1cnc(NCc2cccc3ccccc23)nc1NCC1CCNCC1.
What is the InChIKey of 2-N-(naphthalen-1-ylmethyl)-5-nitro-4-N-(piperidin-4-ylmethyl)pyrimidine-2,4-diamine?
The InChIKey is YXZZADCCROTROU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N6O2/c28-27(29)19-14-25-21(26-20(19)23-12-15-8-10-22-11-9-15)24-13-17-6-3-5-16-4-1-2-7-18(16)17/h1-7,14-15,22H,8-13H2,(H2,23,24,25,26).
What are the key properties of 2-N-(naphthalen-1-ylmethyl)-5-nitro-4-N-(piperidin-4-ylmethyl)pyrimidine-2,4-diamine?
2-N-(naphthalen-1-ylmethyl)-5-nitro-4-N-(piperidin-4-ylmethyl)pyrimidine-2,4-diamine has a molecular weight of 392.46 g/mol, XLogP of 3.56, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-(naphthalen-1-ylmethyl)-5-nitro-4-N-(piperidin-4-ylmethyl)pyrimidine-2,4-diamine is sourced from PubChem (CID 10046040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).