[4-[(Z)-N-aminocarbamohydrazonoyl]phenyl]methyl 2-amino-3-hydrazinyl-6-methyl-4-naphthalen-1-yl-4H-pyrimidine-5-carboxylate

C24H27N9O2 — CID 143740320

IUPAC[4-[(Z)-N-aminocarbamohydrazonoyl]phenyl]methyl 2-amino-3-hydrazinyl-6-methyl-4-naphthalen-1-yl-4H-pyrimidine-5-carboxylate
SMILESCC1=C(C(=O)OCc2ccc(/C(=N/N)NN)cc2)C(c2cccc3ccccc23)N(NN)C(N)=N1
InChIInChI=1S/C24H27N9O2/c1-14-20(23(34)35-13-15-9-11-17(12-10-15)22(30-26)31-27)21(33(32-28)24(25)29-14)19-8-4-6-16-5-2-3-7-18(16)19/h2-12,21,32H,13,26-28H2,1H3,(H2,25,29)(H,30,31)
InChIKeyWMFHUXKSHAUVFR-UHFFFAOYSA-N
MW473.54 g/mol
LogP0.99
Rot. Bonds6

About [4-[(Z)-N-aminocarbamohydrazonoyl]phenyl]methyl 2-amino-3-hydrazinyl-6-methyl-4-naphthalen-1-yl-4H-pyrimidine-5-carboxylate

[4-[(Z)-N-aminocarbamohydrazonoyl]phenyl]methyl 2-amino-3-hydrazinyl-6-methyl-4-naphthalen-1-yl-4H-pyrimidine-5-carboxylate (PubChem CID 143740320) has the molecular formula C24H27N9O2 and a molecular weight of 473.54 g/mol. Its IUPAC name is [4-[(Z)-N-aminocarbamohydrazonoyl]phenyl]methyl 2-amino-3-hydrazinyl-6-methyl-4-naphthalen-1-yl-4H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Name[4-[(Z)-N-aminocarbamohydrazonoyl]phenyl]methyl 2-amino-3-hydrazinyl-6-methyl-4-naphthalen-1-yl-4H-pyrimidine-5-carboxylate
PubChem CID143740320
Molecular FormulaC24H27N9O2
Molecular Weight473.54 g/mol
Exact Mass473.23
IUPAC Name[4-[(Z)-N-aminocarbamohydrazonoyl]phenyl]methyl 2-amino-3-hydrazinyl-6-methyl-4-naphthalen-1-yl-4H-pyrimidine-5-carboxylate
SMILESCC1=C(C(=O)OCc2ccc(/C(=N/N)NN)cc2)C(c2cccc3ccccc23)N(NN)C(N)=N1
InChIInChI=1S/C24H27N9O2/c1-14-20(23(34)35-13-15-9-11-17(12-10-15)22(30-26)31-27)21(33(32-28)24(25)29-14)19-8-4-6-16-5-2-3-7-18(16)19/h2-12,21,32H,13,26-28H2,1H3,(H2,25,29)(H,30,31)
InChIKeyWMFHUXKSHAUVFR-UHFFFAOYSA-N
XLogP0.99
TPSA182.40 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.54
LogP ≤ 50.99
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[4-(4-methoxycarbonylphenyl)phenyl]methyl 1,5-dimethyl-7-naphthalen-1-yl-3,7-dihydro-2H-tetrazolo[1,5-a]pyrimidine-6-carboxylate
CID 143740299
benzyl 4,5-dimethyl-2-naphthalen-1-yl-5,7-diaza-1-azoniabicyclo[4.2.0]octa-1(6),3,7-triene-3-carboxylate
CID 91074031
benzyl 3,4-dimethyl-6-naphthalen-1-yl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 2794048
(4-propan-2-yloxycarbonylphenyl)methyl naphthalene-1-carboxylate
CID 925814
(4-acetylphenyl)boronic acid;(4-iodophenyl)methyl 5-methyl-7-naphthalen-1-yl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate;[4-(4-methoxycarbonylphenyl)phenyl]methyl 5-methyl-7-naphthalen-1-yl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate
CID 161210724
[4-(phenylcarbamoyl)phenyl]methyl 5-methylimidazo[1,2-a]pyridine-2-carboxylate
CID 40576074
methyl 2-acetyl-5-amino-3-naphthalen-1-yl-3H-1,2-oxazole-4-carboxylate
CID 102235365
(4-methoxycarbonylphenyl)methyl 2-phenylquinoline-4-carboxylate
CID 7866939
diethyl 1,2,6-trimethyl-4-naphthalen-1-yl-4H-pyridine-3,5-dicarboxylate
CID 15170358
ethyl (2E,5R)-7-methyl-5-naphthalen-1-yl-3-oxo-2-[(2-phenylmethoxyphenyl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126156210
(3-cyanophenyl)methyl 5-methyl-7-naphthalen-1-yl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate
CID 135937043
benzyl 3-[2-(benzylamino)-2-oxoethyl]-5-(2-chlorophenyl)-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 42828872

Frequently Asked Questions

What is the IUPAC name of [4-[(Z)-N-aminocarbamohydrazonoyl]phenyl]methyl 2-amino-3-hydrazinyl-6-methyl-4-naphthalen-1-yl-4H-pyrimidine-5-carboxylate?
The IUPAC name of [4-[(Z)-N-aminocarbamohydrazonoyl]phenyl]methyl 2-amino-3-hydrazinyl-6-methyl-4-naphthalen-1-yl-4H-pyrimidine-5-carboxylate (CID 143740320) is [4-[(Z)-N-aminocarbamohydrazonoyl]phenyl]methyl 2-amino-3-hydrazinyl-6-methyl-4-naphthalen-1-yl-4H-pyrimidine-5-carboxylate.
What is the SMILES notation for [4-[(Z)-N-aminocarbamohydrazonoyl]phenyl]methyl 2-amino-3-hydrazinyl-6-methyl-4-naphthalen-1-yl-4H-pyrimidine-5-carboxylate?
The canonical SMILES for [4-[(Z)-N-aminocarbamohydrazonoyl]phenyl]methyl 2-amino-3-hydrazinyl-6-methyl-4-naphthalen-1-yl-4H-pyrimidine-5-carboxylate is CC1=C(C(=O)OCc2ccc(/C(=N/N)NN)cc2)C(c2cccc3ccccc23)N(NN)C(N)=N1.
What is the InChIKey of [4-[(Z)-N-aminocarbamohydrazonoyl]phenyl]methyl 2-amino-3-hydrazinyl-6-methyl-4-naphthalen-1-yl-4H-pyrimidine-5-carboxylate?
The InChIKey is WMFHUXKSHAUVFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N9O2/c1-14-20(23(34)35-13-15-9-11-17(12-10-15)22(30-26)31-27)21(33(32-28)24(25)29-14)19-8-4-6-16-5-2-3-7-18(16)19/h2-12,21,32H,13,26-28H2,1H3,(H2,25,29)(H,30,31).
What are the key properties of [4-[(Z)-N-aminocarbamohydrazonoyl]phenyl]methyl 2-amino-3-hydrazinyl-6-methyl-4-naphthalen-1-yl-4H-pyrimidine-5-carboxylate?
[4-[(Z)-N-aminocarbamohydrazonoyl]phenyl]methyl 2-amino-3-hydrazinyl-6-methyl-4-naphthalen-1-yl-4H-pyrimidine-5-carboxylate has a molecular weight of 473.54 g/mol, XLogP of 0.99, 6 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(Z)-N-aminocarbamohydrazonoyl]phenyl]methyl 2-amino-3-hydrazinyl-6-methyl-4-naphthalen-1-yl-4H-pyrimidine-5-carboxylate is sourced from PubChem (CID 143740320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).