5-methanimidoyl-6-(4-methylpiperazin-1-yl)-N-[(3-nitrophenyl)methyl]pyrimidin-4-amine

C17H21N7O2 — CID 142173812

IUPAC5-methanimidoyl-6-(4-methylpiperazin-1-yl)-N-[(3-nitrophenyl)methyl]pyrimidin-4-amine
SMILES[H]/N=C/c1c(NCc2cccc([N+](=O)[O-])c2)ncnc1N1CCN(C)CC1
InChIInChI=1S/C17H21N7O2/c1-22-5-7-23(8-6-22)17-15(10-18)16(20-12-21-17)19-11-13-3-2-4-14(9-13)24(25)26/h2-4,9-10,12,18H,5-8,11H2,1H3,(H,19,20,21)/b18-10+
InChIKeyBZQDVWVJTQRXPD-VCHYOVAHSA-N
MW355.40 g/mol
LogP1.75
Rot. Bonds6

About 5-methanimidoyl-6-(4-methylpiperazin-1-yl)-N-[(3-nitrophenyl)methyl]pyrimidin-4-amine

5-methanimidoyl-6-(4-methylpiperazin-1-yl)-N-[(3-nitrophenyl)methyl]pyrimidin-4-amine (PubChem CID 142173812) has the molecular formula C17H21N7O2 and a molecular weight of 355.40 g/mol. Its IUPAC name is 5-methanimidoyl-6-(4-methylpiperazin-1-yl)-N-[(3-nitrophenyl)methyl]pyrimidin-4-amine.

Molecular Properties

Compound Name5-methanimidoyl-6-(4-methylpiperazin-1-yl)-N-[(3-nitrophenyl)methyl]pyrimidin-4-amine
PubChem CID142173812
Molecular FormulaC17H21N7O2
Molecular Weight355.40 g/mol
Exact Mass355.18
IUPAC Name5-methanimidoyl-6-(4-methylpiperazin-1-yl)-N-[(3-nitrophenyl)methyl]pyrimidin-4-amine
SMILES[H]/N=C/c1c(NCc2cccc([N+](=O)[O-])c2)ncnc1N1CCN(C)CC1
InChIInChI=1S/C17H21N7O2/c1-22-5-7-23(8-6-22)17-15(10-18)16(20-12-21-17)19-11-13-3-2-4-14(9-13)24(25)26/h2-4,9-10,12,18H,5-8,11H2,1H3,(H,19,20,21)/b18-10+
InChIKeyBZQDVWVJTQRXPD-VCHYOVAHSA-N
XLogP1.75
TPSA111.28 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.40
LogP ≤ 51.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', '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

6-chloro-5-methyl-N-[(3-nitrophenyl)methyl]pyrimidin-4-amine
CID 114156694
N-(2,3-dihydro-1-benzofuran-5-ylmethyl)-6-(4-methylpiperazin-1-yl)-5-nitropyrimidin-4-amine
CID 3607385
[4-[(4-methylphenyl)methylamino]-6-(4-methylpiperazin-1-yl)pyrimidin-5-yl]methylideneazanium
CID 142173804
6-chloro-5-methoxy-N-[(3-nitrophenyl)methyl]pyrimidin-4-amine
CID 106194851
5-methanimidoyl-6-(4-methylpiperazin-1-yl)-N-[(2E)-5-methyl-2-[(Z)-prop-1-enyl]hexa-2,4-dienyl]pyrimidin-4-amine
CID 142173858
1-methyl-4-[2-[(3-nitrophenyl)methoxy]phenyl]piperazine
CID 67725452
3-(4-methylpiperazin-1-yl)-N-[(3-nitrophenyl)methyl]-5-(trifluoromethyl)quinolin-7-amine
CID 52937422
3-(4-methylpiperazin-1-yl)-N-[(3-nitrophenyl)methyl]-7-(trifluoromethyl)quinolin-5-amine
CID 50997095
1-(4-methylpiperazin-1-yl)-2-[(3-nitrophenyl)methylamino]ethanone
CID 62316930
N-tert-butyl-6-(4-methylpiperazin-1-yl)-5-nitropyrimidin-4-amine
CID 23478668
6-ethyl-N-[(3-nitrophenyl)methyl]pyrimidin-4-amine
CID 55083921
6-[4-(2,3-dimethylphenyl)piperazin-1-yl]-N-[(4-methylphenyl)methyl]-5-nitropyrimidin-4-amine
CID 22534661

Frequently Asked Questions

What is the IUPAC name of 5-methanimidoyl-6-(4-methylpiperazin-1-yl)-N-[(3-nitrophenyl)methyl]pyrimidin-4-amine?
The IUPAC name of 5-methanimidoyl-6-(4-methylpiperazin-1-yl)-N-[(3-nitrophenyl)methyl]pyrimidin-4-amine (CID 142173812) is 5-methanimidoyl-6-(4-methylpiperazin-1-yl)-N-[(3-nitrophenyl)methyl]pyrimidin-4-amine.
What is the SMILES notation for 5-methanimidoyl-6-(4-methylpiperazin-1-yl)-N-[(3-nitrophenyl)methyl]pyrimidin-4-amine?
The canonical SMILES for 5-methanimidoyl-6-(4-methylpiperazin-1-yl)-N-[(3-nitrophenyl)methyl]pyrimidin-4-amine is [H]/N=C/c1c(NCc2cccc([N+](=O)[O-])c2)ncnc1N1CCN(C)CC1.
What is the InChIKey of 5-methanimidoyl-6-(4-methylpiperazin-1-yl)-N-[(3-nitrophenyl)methyl]pyrimidin-4-amine?
The InChIKey is BZQDVWVJTQRXPD-VCHYOVAHSA-N. The full InChI is InChI=1S/C17H21N7O2/c1-22-5-7-23(8-6-22)17-15(10-18)16(20-12-21-17)19-11-13-3-2-4-14(9-13)24(25)26/h2-4,9-10,12,18H,5-8,11H2,1H3,(H,19,20,21)/b18-10+.
What are the key properties of 5-methanimidoyl-6-(4-methylpiperazin-1-yl)-N-[(3-nitrophenyl)methyl]pyrimidin-4-amine?
5-methanimidoyl-6-(4-methylpiperazin-1-yl)-N-[(3-nitrophenyl)methyl]pyrimidin-4-amine has a molecular weight of 355.40 g/mol, XLogP of 1.75, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methanimidoyl-6-(4-methylpiperazin-1-yl)-N-[(3-nitrophenyl)methyl]pyrimidin-4-amine is sourced from PubChem (CID 142173812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).