ethyl 4-[5-amino-6-[2-(2-methylbenzoyl)hydrazinyl]pyrimidin-4-yl]piperazine-1-carboxylate

C19H25N7O3 — CID 19150942

IUPACethyl 4-[5-amino-6-[2-(2-methylbenzoyl)hydrazinyl]pyrimidin-4-yl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(c2ncnc(NNC(=O)c3ccccc3C)c2N)CC1
InChIInChI=1S/C19H25N7O3/c1-3-29-19(28)26-10-8-25(9-11-26)17-15(20)16(21-12-22-17)23-24-18(27)14-7-5-4-6-13(14)2/h4-7,12H,3,8-11,20H2,1-2H3,(H,24,27)(H,21,22,23)
InChIKeyZWEVEKLMEWYNJM-UHFFFAOYSA-N
MW399.46 g/mol
LogP1.40
Rot. Bonds5

About ethyl 4-[5-amino-6-[2-(2-methylbenzoyl)hydrazinyl]pyrimidin-4-yl]piperazine-1-carboxylate

ethyl 4-[5-amino-6-[2-(2-methylbenzoyl)hydrazinyl]pyrimidin-4-yl]piperazine-1-carboxylate (PubChem CID 19150942) has the molecular formula C19H25N7O3 and a molecular weight of 399.46 g/mol. Its IUPAC name is ethyl 4-[5-amino-6-[2-(2-methylbenzoyl)hydrazinyl]pyrimidin-4-yl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[5-amino-6-[2-(2-methylbenzoyl)hydrazinyl]pyrimidin-4-yl]piperazine-1-carboxylate
PubChem CID19150942
Molecular FormulaC19H25N7O3
Molecular Weight399.46 g/mol
Exact Mass399.20
IUPAC Nameethyl 4-[5-amino-6-[2-(2-methylbenzoyl)hydrazinyl]pyrimidin-4-yl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(c2ncnc(NNC(=O)c3ccccc3C)c2N)CC1
InChIInChI=1S/C19H25N7O3/c1-3-29-19(28)26-10-8-25(9-11-26)17-15(20)16(21-12-22-17)23-24-18(27)14-7-5-4-6-13(14)2/h4-7,12H,3,8-11,20H2,1-2H3,(H,24,27)(H,21,22,23)
InChIKeyZWEVEKLMEWYNJM-UHFFFAOYSA-N
XLogP1.40
TPSA125.71 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.46
LogP ≤ 51.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

ethyl 4-[5-amino-6-(pyridin-2-ylamino)pyrimidin-4-yl]piperazine-1-carboxylate
CID 19147050
N'-[5-amino-6-(prop-2-enylamino)pyrimidin-4-yl]-2-methylbenzohydrazide
CID 19136045
N'-(5-amino-6-piperidin-1-ylpyrimidin-4-yl)-2-chlorobenzohydrazide
CID 19137533
N'-[5-amino-6-(4-phenylpiperazin-1-yl)pyrimidin-4-yl]-2-bromobenzohydrazide
CID 19138617
ethyl 4-[5-amino-6-(4-ethoxyanilino)pyrimidin-4-yl]piperazine-1-carboxylate
CID 19149279
N'-(5-amino-6-morpholin-4-ylpyrimidin-4-yl)-2-methoxybenzohydrazide
CID 19137718
N'-[5-amino-6-(butylamino)pyrimidin-4-yl]-2-methylbenzohydrazide
CID 19134881
N'-[5-amino-6-[4-(2-hydroxyethyl)piperazin-1-yl]pyrimidin-4-yl]-2-bromobenzohydrazide
CID 19140675
N'-[5-amino-6-(benzotriazol-1-yl)pyrimidin-4-yl]-2-methylbenzohydrazide
CID 19150956
N'-[5-amino-6-(4-benzylpiperazin-1-yl)pyrimidin-4-yl]-2-bromobenzohydrazide
CID 19139319
ethyl 4-[5-amino-6-[(5-methyl-1,2-oxazol-3-yl)amino]pyrimidin-4-yl]piperazine-1-carboxylate
CID 22540622
N'-[5-amino-6-(2-morpholin-4-ylethylamino)pyrimidin-4-yl]-2-methylbenzohydrazide
CID 19150929

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[5-amino-6-[2-(2-methylbenzoyl)hydrazinyl]pyrimidin-4-yl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[5-amino-6-[2-(2-methylbenzoyl)hydrazinyl]pyrimidin-4-yl]piperazine-1-carboxylate (CID 19150942) is ethyl 4-[5-amino-6-[2-(2-methylbenzoyl)hydrazinyl]pyrimidin-4-yl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[5-amino-6-[2-(2-methylbenzoyl)hydrazinyl]pyrimidin-4-yl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[5-amino-6-[2-(2-methylbenzoyl)hydrazinyl]pyrimidin-4-yl]piperazine-1-carboxylate is CCOC(=O)N1CCN(c2ncnc(NNC(=O)c3ccccc3C)c2N)CC1.
What is the InChIKey of ethyl 4-[5-amino-6-[2-(2-methylbenzoyl)hydrazinyl]pyrimidin-4-yl]piperazine-1-carboxylate?
The InChIKey is ZWEVEKLMEWYNJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N7O3/c1-3-29-19(28)26-10-8-25(9-11-26)17-15(20)16(21-12-22-17)23-24-18(27)14-7-5-4-6-13(14)2/h4-7,12H,3,8-11,20H2,1-2H3,(H,24,27)(H,21,22,23).
What are the key properties of ethyl 4-[5-amino-6-[2-(2-methylbenzoyl)hydrazinyl]pyrimidin-4-yl]piperazine-1-carboxylate?
ethyl 4-[5-amino-6-[2-(2-methylbenzoyl)hydrazinyl]pyrimidin-4-yl]piperazine-1-carboxylate has a molecular weight of 399.46 g/mol, XLogP of 1.40, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[5-amino-6-[2-(2-methylbenzoyl)hydrazinyl]pyrimidin-4-yl]piperazine-1-carboxylate is sourced from PubChem (CID 19150942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).