2-[[4-amino-6-[(4-aminocyclohexyl)methyl]-5-nitropyrimidin-2-yl]amino]-1-piperazin-1-ylethanone

C17H28N8O3 — CID 69057946

IUPAC2-[[4-amino-6-[(4-aminocyclohexyl)methyl]-5-nitropyrimidin-2-yl]amino]-1-piperazin-1-ylethanone
SMILESNc1nc(NCC(=O)N2CCNCC2)nc(CC2CCC(N)CC2)c1[N+](=O)[O-]
InChIInChI=1S/C17H28N8O3/c18-12-3-1-11(2-4-12)9-13-15(25(27)28)16(19)23-17(22-13)21-10-14(26)24-7-5-20-6-8-24/h11-12,20H,1-10,18H2,(H3,19,21,22,23)
InChIKeyWFOHGFQHBRZULS-UHFFFAOYSA-N
MW392.46 g/mol
LogP-0.13
Rot. Bonds6

About 2-[[4-amino-6-[(4-aminocyclohexyl)methyl]-5-nitropyrimidin-2-yl]amino]-1-piperazin-1-ylethanone

2-[[4-amino-6-[(4-aminocyclohexyl)methyl]-5-nitropyrimidin-2-yl]amino]-1-piperazin-1-ylethanone (PubChem CID 69057946) has the molecular formula C17H28N8O3 and a molecular weight of 392.46 g/mol. Its IUPAC name is 2-[[4-amino-6-[(4-aminocyclohexyl)methyl]-5-nitropyrimidin-2-yl]amino]-1-piperazin-1-ylethanone.

Molecular Properties

Compound Name2-[[4-amino-6-[(4-aminocyclohexyl)methyl]-5-nitropyrimidin-2-yl]amino]-1-piperazin-1-ylethanone
PubChem CID69057946
Molecular FormulaC17H28N8O3
Molecular Weight392.46 g/mol
Exact Mass392.23
IUPAC Name2-[[4-amino-6-[(4-aminocyclohexyl)methyl]-5-nitropyrimidin-2-yl]amino]-1-piperazin-1-ylethanone
SMILESNc1nc(NCC(=O)N2CCNCC2)nc(CC2CCC(N)CC2)c1[N+](=O)[O-]
InChIInChI=1S/C17H28N8O3/c18-12-3-1-11(2-4-12)9-13-15(25(27)28)16(19)23-17(22-13)21-10-14(26)24-7-5-20-6-8-24/h11-12,20H,1-10,18H2,(H3,19,21,22,23)
InChIKeyWFOHGFQHBRZULS-UHFFFAOYSA-N
XLogP-0.13
TPSA165.33 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.46
LogP ≤ 5-0.13
H-Bond Donors ≤ 54
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'}

Analyze 2-[[4-amino-6-[(4-aminocyclohexyl)methyl]-5-nitropyrimidin-2-yl]amino]-1-piperazin-1-ylethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[[4-amino-6-[(4-aminocyclohexyl)methyl]-5-nitropyrimidin-2-yl]amino]-1-piperazin-1-ylethanone?
The IUPAC name of 2-[[4-amino-6-[(4-aminocyclohexyl)methyl]-5-nitropyrimidin-2-yl]amino]-1-piperazin-1-ylethanone (CID 69057946) is 2-[[4-amino-6-[(4-aminocyclohexyl)methyl]-5-nitropyrimidin-2-yl]amino]-1-piperazin-1-ylethanone.
What is the SMILES notation for 2-[[4-amino-6-[(4-aminocyclohexyl)methyl]-5-nitropyrimidin-2-yl]amino]-1-piperazin-1-ylethanone?
The canonical SMILES for 2-[[4-amino-6-[(4-aminocyclohexyl)methyl]-5-nitropyrimidin-2-yl]amino]-1-piperazin-1-ylethanone is Nc1nc(NCC(=O)N2CCNCC2)nc(CC2CCC(N)CC2)c1[N+](=O)[O-].
What is the InChIKey of 2-[[4-amino-6-[(4-aminocyclohexyl)methyl]-5-nitropyrimidin-2-yl]amino]-1-piperazin-1-ylethanone?
The InChIKey is WFOHGFQHBRZULS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N8O3/c18-12-3-1-11(2-4-12)9-13-15(25(27)28)16(19)23-17(22-13)21-10-14(26)24-7-5-20-6-8-24/h11-12,20H,1-10,18H2,(H3,19,21,22,23).
What are the key properties of 2-[[4-amino-6-[(4-aminocyclohexyl)methyl]-5-nitropyrimidin-2-yl]amino]-1-piperazin-1-ylethanone?
2-[[4-amino-6-[(4-aminocyclohexyl)methyl]-5-nitropyrimidin-2-yl]amino]-1-piperazin-1-ylethanone has a molecular weight of 392.46 g/mol, XLogP of -0.13, 6 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-amino-6-[(4-aminocyclohexyl)methyl]-5-nitropyrimidin-2-yl]amino]-1-piperazin-1-ylethanone is sourced from PubChem (CID 69057946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).