2-(5-nitro-2-piperazin-1-ylphenyl)pyrimidine-4,5-diamine

C14H17N7O2 — CID 175308843

IUPAC2-(5-nitro-2-piperazin-1-ylphenyl)pyrimidine-4,5-diamine
SMILESNc1cnc(-c2cc([N+](=O)[O-])ccc2N2CCNCC2)nc1N
InChIInChI=1S/C14H17N7O2/c15-11-8-18-14(19-13(11)16)10-7-9(21(22)23)1-2-12(10)20-5-3-17-4-6-20/h1-2,7-8,17H,3-6,15H2,(H2,16,18,19)
InChIKeyWRZRMTYFLJYORQ-UHFFFAOYSA-N
MW315.34 g/mol
LogP0.63
Rot. Bonds3

About 2-(5-nitro-2-piperazin-1-ylphenyl)pyrimidine-4,5-diamine

2-(5-nitro-2-piperazin-1-ylphenyl)pyrimidine-4,5-diamine (PubChem CID 175308843) has the molecular formula C14H17N7O2 and a molecular weight of 315.34 g/mol. Its IUPAC name is 2-(5-nitro-2-piperazin-1-ylphenyl)pyrimidine-4,5-diamine.

Molecular Properties

Compound Name2-(5-nitro-2-piperazin-1-ylphenyl)pyrimidine-4,5-diamine
PubChem CID175308843
Molecular FormulaC14H17N7O2
Molecular Weight315.34 g/mol
Exact Mass315.14
IUPAC Name2-(5-nitro-2-piperazin-1-ylphenyl)pyrimidine-4,5-diamine
SMILESNc1cnc(-c2cc([N+](=O)[O-])ccc2N2CCNCC2)nc1N
InChIInChI=1S/C14H17N7O2/c15-11-8-18-14(19-13(11)16)10-7-9(21(22)23)1-2-12(10)20-5-3-17-4-6-20/h1-2,7-8,17H,3-6,15H2,(H2,16,18,19)
InChIKeyWRZRMTYFLJYORQ-UHFFFAOYSA-N
XLogP0.63
TPSA136.23 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.34
LogP ≤ 50.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-[4-nitro-2-(1,2,4-triazol-4-yl)phenyl]piperazine
CID 56737324
1-(2-tert-butyl-4-nitrophenyl)piperazine
CID 139271864
6-nitro-2,3-di(piperazin-1-yl)quinoxaline
CID 5009613
5-bromo-2-(2-methyl-5-nitrophenyl)pyrimidin-4-amine
CID 66304278
5-nitro-1-(6-piperazin-1-ylpyridazin-3-yl)-2,3-dihydroindole
CID 59277047
4-nitro-1,8-diazatricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene
CID 600712
5-nitro-2-piperazin-1-ylpyrimidine;hydrochloride
CID 171935098
6-nitro-2-piperazin-1-yl-1,3-benzoxazole
CID 79883049
1-(3-nitrophenyl)piperazine
CID 2760216
1-(3-nitrophenyl)piperazine;hydrochloride
CID 2760215
5-nitro-3-piperazin-1-yl-1H-indazole
CID 71748554
1,4-bis(2-chloro-4-nitrophenyl)piperazine
CID 3829099

Frequently Asked Questions

What is the IUPAC name of 2-(5-nitro-2-piperazin-1-ylphenyl)pyrimidine-4,5-diamine?
The IUPAC name of 2-(5-nitro-2-piperazin-1-ylphenyl)pyrimidine-4,5-diamine (CID 175308843) is 2-(5-nitro-2-piperazin-1-ylphenyl)pyrimidine-4,5-diamine.
What is the SMILES notation for 2-(5-nitro-2-piperazin-1-ylphenyl)pyrimidine-4,5-diamine?
The canonical SMILES for 2-(5-nitro-2-piperazin-1-ylphenyl)pyrimidine-4,5-diamine is Nc1cnc(-c2cc([N+](=O)[O-])ccc2N2CCNCC2)nc1N.
What is the InChIKey of 2-(5-nitro-2-piperazin-1-ylphenyl)pyrimidine-4,5-diamine?
The InChIKey is WRZRMTYFLJYORQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N7O2/c15-11-8-18-14(19-13(11)16)10-7-9(21(22)23)1-2-12(10)20-5-3-17-4-6-20/h1-2,7-8,17H,3-6,15H2,(H2,16,18,19).
What are the key properties of 2-(5-nitro-2-piperazin-1-ylphenyl)pyrimidine-4,5-diamine?
2-(5-nitro-2-piperazin-1-ylphenyl)pyrimidine-4,5-diamine has a molecular weight of 315.34 g/mol, XLogP of 0.63, 3 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-nitro-2-piperazin-1-ylphenyl)pyrimidine-4,5-diamine is sourced from PubChem (CID 175308843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).