N'-[6-[bis(cyanomethyl)amino]-5-nitropyrimidin-4-yl]-3-chlorobenzohydrazide

C15H11ClN8O3 — CID 23493359

IUPACN'-[6-[bis(cyanomethyl)amino]-5-nitropyrimidin-4-yl]-3-chlorobenzohydrazide
SMILESN#CCN(CC#N)c1ncnc(NNC(=O)c2cccc(Cl)c2)c1[N+](=O)[O-]
InChIInChI=1S/C15H11ClN8O3/c16-11-3-1-2-10(8-11)15(25)22-21-13-12(24(26)27)14(20-9-19-13)23(6-4-17)7-5-18/h1-3,8-9H,6-7H2,(H,22,25)(H,19,20,21)
InChIKeyOAULOWWTDNVGME-UHFFFAOYSA-N
MW386.76 g/mol
LogP1.65
Rot. Bonds7

About N'-[6-[bis(cyanomethyl)amino]-5-nitropyrimidin-4-yl]-3-chlorobenzohydrazide

N'-[6-[bis(cyanomethyl)amino]-5-nitropyrimidin-4-yl]-3-chlorobenzohydrazide (PubChem CID 23493359) has the molecular formula C15H11ClN8O3 and a molecular weight of 386.76 g/mol. Its IUPAC name is N'-[6-[bis(cyanomethyl)amino]-5-nitropyrimidin-4-yl]-3-chlorobenzohydrazide.

Molecular Properties

Compound NameN'-[6-[bis(cyanomethyl)amino]-5-nitropyrimidin-4-yl]-3-chlorobenzohydrazide
PubChem CID23493359
Molecular FormulaC15H11ClN8O3
Molecular Weight386.76 g/mol
Exact Mass386.06
IUPAC NameN'-[6-[bis(cyanomethyl)amino]-5-nitropyrimidin-4-yl]-3-chlorobenzohydrazide
SMILESN#CCN(CC#N)c1ncnc(NNC(=O)c2cccc(Cl)c2)c1[N+](=O)[O-]
InChIInChI=1S/C15H11ClN8O3/c16-11-3-1-2-10(8-11)15(25)22-21-13-12(24(26)27)14(20-9-19-13)23(6-4-17)7-5-18/h1-3,8-9H,6-7H2,(H,22,25)(H,19,20,21)
InChIKeyOAULOWWTDNVGME-UHFFFAOYSA-N
XLogP1.65
TPSA160.87 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.76
LogP ≤ 51.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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

N'-[6-[bis(cyanomethyl)amino]-5-nitropyrimidin-4-yl]benzohydrazide
CID 23493345
3-chloro-N'-[6-(dibenzylamino)-5-nitropyrimidin-4-yl]benzohydrazide
CID 23488377
2-[[6-(3-chloroanilino)-5-nitropyrimidin-4-yl]-(cyanomethyl)amino]acetonitrile
CID 23493321
3-chloro-N'-[6-(N-ethyl-3-methylanilino)-5-nitropyrimidin-4-yl]benzohydrazide
CID 23477809
3-chloro-N'-[5-nitro-6-[2-(4-nitrophenyl)hydrazinyl]pyrimidin-4-yl]benzohydrazide
CID 22526838
N'-[6-[2-(4-bromobenzoyl)hydrazinyl]-5-nitropyrimidin-4-yl]-3-chlorobenzohydrazide
CID 22535440
N'-[6-[benzyl(pyridin-2-yl)amino]-5-nitropyrimidin-4-yl]-3-chlorobenzohydrazide
CID 22536200
3-chloro-N'-[6-[(4-fluorophenyl)methylamino]-5-nitropyrimidin-4-yl]benzohydrazide
CID 22536208
2-[cyanomethyl-[6-(3,5-dichloroanilino)-5-nitropyrimidin-4-yl]amino]acetonitrile
CID 23483512
N'-[6-(butan-2-ylamino)-5-nitropyrimidin-4-yl]-3-chlorobenzohydrazide
CID 22536219
N'-[6-(diethylamino)-5-nitropyrimidin-4-yl]benzohydrazide
CID 23488754
3-chloro-N'-[6-(4-fluoroanilino)-5-nitropyrimidin-4-yl]benzohydrazide
CID 22533304

Frequently Asked Questions

What is the IUPAC name of N'-[6-[bis(cyanomethyl)amino]-5-nitropyrimidin-4-yl]-3-chlorobenzohydrazide?
The IUPAC name of N'-[6-[bis(cyanomethyl)amino]-5-nitropyrimidin-4-yl]-3-chlorobenzohydrazide (CID 23493359) is N'-[6-[bis(cyanomethyl)amino]-5-nitropyrimidin-4-yl]-3-chlorobenzohydrazide.
What is the SMILES notation for N'-[6-[bis(cyanomethyl)amino]-5-nitropyrimidin-4-yl]-3-chlorobenzohydrazide?
The canonical SMILES for N'-[6-[bis(cyanomethyl)amino]-5-nitropyrimidin-4-yl]-3-chlorobenzohydrazide is N#CCN(CC#N)c1ncnc(NNC(=O)c2cccc(Cl)c2)c1[N+](=O)[O-].
What is the InChIKey of N'-[6-[bis(cyanomethyl)amino]-5-nitropyrimidin-4-yl]-3-chlorobenzohydrazide?
The InChIKey is OAULOWWTDNVGME-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11ClN8O3/c16-11-3-1-2-10(8-11)15(25)22-21-13-12(24(26)27)14(20-9-19-13)23(6-4-17)7-5-18/h1-3,8-9H,6-7H2,(H,22,25)(H,19,20,21).
What are the key properties of N'-[6-[bis(cyanomethyl)amino]-5-nitropyrimidin-4-yl]-3-chlorobenzohydrazide?
N'-[6-[bis(cyanomethyl)amino]-5-nitropyrimidin-4-yl]-3-chlorobenzohydrazide has a molecular weight of 386.76 g/mol, XLogP of 1.65, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[6-[bis(cyanomethyl)amino]-5-nitropyrimidin-4-yl]-3-chlorobenzohydrazide is sourced from PubChem (CID 23493359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).