2-[cyanomethyl-[6-[(4-methylpiperazin-1-yl)amino]-5-nitropyrimidin-4-yl]amino]acetonitrile

C13H17N9O2 — CID 23493285

IUPAC2-[cyanomethyl-[6-[(4-methylpiperazin-1-yl)amino]-5-nitropyrimidin-4-yl]amino]acetonitrile
SMILESCN1CCN(Nc2ncnc(N(CC#N)CC#N)c2[N+](=O)[O-])CC1
InChIInChI=1S/C13H17N9O2/c1-19-6-8-21(9-7-19)18-12-11(22(23)24)13(17-10-16-12)20(4-2-14)5-3-15/h10H,4-9H2,1H3,(H,16,17,18)
InChIKeyZMRUUFIYWARMEL-UHFFFAOYSA-N
MW331.34 g/mol
LogP-0.19
Rot. Bonds6

About 2-[cyanomethyl-[6-[(4-methylpiperazin-1-yl)amino]-5-nitropyrimidin-4-yl]amino]acetonitrile

2-[cyanomethyl-[6-[(4-methylpiperazin-1-yl)amino]-5-nitropyrimidin-4-yl]amino]acetonitrile (PubChem CID 23493285) has the molecular formula C13H17N9O2 and a molecular weight of 331.34 g/mol. Its IUPAC name is 2-[cyanomethyl-[6-[(4-methylpiperazin-1-yl)amino]-5-nitropyrimidin-4-yl]amino]acetonitrile.

Molecular Properties

Compound Name2-[cyanomethyl-[6-[(4-methylpiperazin-1-yl)amino]-5-nitropyrimidin-4-yl]amino]acetonitrile
PubChem CID23493285
Molecular FormulaC13H17N9O2
Molecular Weight331.34 g/mol
Exact Mass331.15
IUPAC Name2-[cyanomethyl-[6-[(4-methylpiperazin-1-yl)amino]-5-nitropyrimidin-4-yl]amino]acetonitrile
SMILESCN1CCN(Nc2ncnc(N(CC#N)CC#N)c2[N+](=O)[O-])CC1
InChIInChI=1S/C13H17N9O2/c1-19-6-8-21(9-7-19)18-12-11(22(23)24)13(17-10-16-12)20(4-2-14)5-3-15/h10H,4-9H2,1H3,(H,16,17,18)
InChIKeyZMRUUFIYWARMEL-UHFFFAOYSA-N
XLogP-0.19
TPSA138.25 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.34
LogP ≤ 5-0.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanamide', '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

4-N-butyl-4-N-methyl-6-N-(4-methylpiperazin-1-yl)-5-nitropyrimidine-4,6-diamine
CID 23491719
2-[(6-anilino-5-nitropyrimidin-4-yl)-(cyanomethyl)amino]acetonitrile
CID 23493315
2-[cyanomethyl-[6-(2,5-dimethylanilino)-5-nitropyrimidin-4-yl]amino]acetonitrile
CID 23485659
6-(2-tert-butylhydrazinyl)-N-(4-methylpiperazin-1-yl)-5-nitropyrimidin-4-amine
CID 22526414
2-[cyanomethyl-[6-(3,5-dichloroanilino)-5-nitropyrimidin-4-yl]amino]acetonitrile
CID 23483512
4-[[6-[bis(cyanomethyl)amino]-5-nitropyrimidin-4-yl]amino]benzoic acid
CID 23493421
6-N-(2-ethylphenyl)-4-N-(4-methylpiperazin-1-yl)-5-nitropyrimidine-4,6-diamine
CID 23482643
2-[cyanomethyl-[6-(2-fluoroanilino)-5-nitropyrimidin-4-yl]amino]acetonitrile
CID 23493294
2-[[6-(3-chloro-2-methylanilino)-5-nitropyrimidin-4-yl]-(cyanomethyl)amino]acetonitrile
CID 23483951
4-N-(4-methylpiperazin-1-yl)-5-nitro-6-N-(1,3-thiazol-2-yl)pyrimidine-4,6-diamine
CID 22526349
6-N-(4-iodophenyl)-4-N-(4-methylpiperazin-1-yl)-5-nitropyrimidine-4,6-diamine
CID 22526362
2-[[6-[(5-bromo-2-pyridinyl)amino]-5-nitropyrimidin-4-yl]-(cyanomethyl)amino]acetonitrile
CID 23493311

Frequently Asked Questions

What is the IUPAC name of 2-[cyanomethyl-[6-[(4-methylpiperazin-1-yl)amino]-5-nitropyrimidin-4-yl]amino]acetonitrile?
The IUPAC name of 2-[cyanomethyl-[6-[(4-methylpiperazin-1-yl)amino]-5-nitropyrimidin-4-yl]amino]acetonitrile (CID 23493285) is 2-[cyanomethyl-[6-[(4-methylpiperazin-1-yl)amino]-5-nitropyrimidin-4-yl]amino]acetonitrile.
What is the SMILES notation for 2-[cyanomethyl-[6-[(4-methylpiperazin-1-yl)amino]-5-nitropyrimidin-4-yl]amino]acetonitrile?
The canonical SMILES for 2-[cyanomethyl-[6-[(4-methylpiperazin-1-yl)amino]-5-nitropyrimidin-4-yl]amino]acetonitrile is CN1CCN(Nc2ncnc(N(CC#N)CC#N)c2[N+](=O)[O-])CC1.
What is the InChIKey of 2-[cyanomethyl-[6-[(4-methylpiperazin-1-yl)amino]-5-nitropyrimidin-4-yl]amino]acetonitrile?
The InChIKey is ZMRUUFIYWARMEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N9O2/c1-19-6-8-21(9-7-19)18-12-11(22(23)24)13(17-10-16-12)20(4-2-14)5-3-15/h10H,4-9H2,1H3,(H,16,17,18).
What are the key properties of 2-[cyanomethyl-[6-[(4-methylpiperazin-1-yl)amino]-5-nitropyrimidin-4-yl]amino]acetonitrile?
2-[cyanomethyl-[6-[(4-methylpiperazin-1-yl)amino]-5-nitropyrimidin-4-yl]amino]acetonitrile has a molecular weight of 331.34 g/mol, XLogP of -0.19, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[cyanomethyl-[6-[(4-methylpiperazin-1-yl)amino]-5-nitropyrimidin-4-yl]amino]acetonitrile is sourced from PubChem (CID 23493285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).