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

C19H24N6O3 — CID 19150761

IUPACmethyl 1-[5-amino-6-[2-(4-methylbenzoyl)hydrazinyl]pyrimidin-4-yl]piperidine-4-carboxylate
SMILESCOC(=O)C1CCN(c2ncnc(NNC(=O)c3ccc(C)cc3)c2N)CC1
InChIInChI=1S/C19H24N6O3/c1-12-3-5-13(6-4-12)18(26)24-23-16-15(20)17(22-11-21-16)25-9-7-14(8-10-25)19(27)28-2/h3-6,11,14H,7-10,20H2,1-2H3,(H,24,26)(H,21,22,23)
InChIKeyTXQHQYFIXISSNN-UHFFFAOYSA-N
MW384.44 g/mol
LogP1.51
Rot. Bonds5

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

methyl 1-[5-amino-6-[2-(4-methylbenzoyl)hydrazinyl]pyrimidin-4-yl]piperidine-4-carboxylate (PubChem CID 19150761) has the molecular formula C19H24N6O3 and a molecular weight of 384.44 g/mol. Its IUPAC name is methyl 1-[5-amino-6-[2-(4-methylbenzoyl)hydrazinyl]pyrimidin-4-yl]piperidine-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-[5-amino-6-[2-(4-methylbenzoyl)hydrazinyl]pyrimidin-4-yl]piperidine-4-carboxylate
PubChem CID19150761
Molecular FormulaC19H24N6O3
Molecular Weight384.44 g/mol
Exact Mass384.19
IUPAC Namemethyl 1-[5-amino-6-[2-(4-methylbenzoyl)hydrazinyl]pyrimidin-4-yl]piperidine-4-carboxylate
SMILESCOC(=O)C1CCN(c2ncnc(NNC(=O)c3ccc(C)cc3)c2N)CC1
InChIInChI=1S/C19H24N6O3/c1-12-3-5-13(6-4-12)18(26)24-23-16-15(20)17(22-11-21-16)25-9-7-14(8-10-25)19(27)28-2/h3-6,11,14H,7-10,20H2,1-2H3,(H,24,26)(H,21,22,23)
InChIKeyTXQHQYFIXISSNN-UHFFFAOYSA-N
XLogP1.51
TPSA122.47 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.44
LogP ≤ 51.51
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

methyl 1-[5-amino-6-[2-(pyridine-3-carbonyl)hydrazinyl]pyrimidin-4-yl]piperidine-4-carboxylate
CID 19151931
methyl 1-[5-amino-6-[2-(furan-2-carbonyl)hydrazinyl]pyrimidin-4-yl]piperidine-4-carboxylate
CID 19152070
methyl 1-[6-(4-acetylanilino)-5-aminopyrimidin-4-yl]piperidine-4-carboxylate
CID 19149368
methyl 1-[5-amino-6-(propan-2-ylamino)pyrimidin-4-yl]piperidine-4-carboxylate
CID 19135716
1-[5-amino-6-(4-methoxycarbonylpiperidin-1-yl)pyrimidin-4-yl]piperidine-4-carboxylic acid
CID 19154022
methyl 1-[5-amino-6-(4-iodoanilino)pyrimidin-4-yl]piperidine-4-carboxylate
CID 19148959
methyl 1-[5-amino-6-(2,2-diphenylhydrazinyl)pyrimidin-4-yl]piperidine-4-carboxylate
CID 19146669
methyl 1-[5-amino-6-(4-fluoroanilino)pyrimidin-4-yl]piperidine-4-carboxylate
CID 19149063
N'-[5-amino-6-[2-(4-chlorobenzoyl)hydrazinyl]pyrimidin-4-yl]-4-methylbenzohydrazide
CID 19150707
methyl 1-[5-amino-6-(hexadecylamino)pyrimidin-4-yl]piperidine-4-carboxylate
CID 19142484
methyl 1-[5-amino-6-(oxolan-2-ylmethylamino)pyrimidin-4-yl]piperidine-4-carboxylate
CID 22543107
methyl 1-[5-amino-6-(3-chloroanilino)pyrimidin-4-yl]piperidine-4-carboxylate
CID 19148424

Frequently Asked Questions

What is the IUPAC name of methyl 1-[5-amino-6-[2-(4-methylbenzoyl)hydrazinyl]pyrimidin-4-yl]piperidine-4-carboxylate?
The IUPAC name of methyl 1-[5-amino-6-[2-(4-methylbenzoyl)hydrazinyl]pyrimidin-4-yl]piperidine-4-carboxylate (CID 19150761) is methyl 1-[5-amino-6-[2-(4-methylbenzoyl)hydrazinyl]pyrimidin-4-yl]piperidine-4-carboxylate.
What is the SMILES notation for methyl 1-[5-amino-6-[2-(4-methylbenzoyl)hydrazinyl]pyrimidin-4-yl]piperidine-4-carboxylate?
The canonical SMILES for methyl 1-[5-amino-6-[2-(4-methylbenzoyl)hydrazinyl]pyrimidin-4-yl]piperidine-4-carboxylate is COC(=O)C1CCN(c2ncnc(NNC(=O)c3ccc(C)cc3)c2N)CC1.
What is the InChIKey of methyl 1-[5-amino-6-[2-(4-methylbenzoyl)hydrazinyl]pyrimidin-4-yl]piperidine-4-carboxylate?
The InChIKey is TXQHQYFIXISSNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N6O3/c1-12-3-5-13(6-4-12)18(26)24-23-16-15(20)17(22-11-21-16)25-9-7-14(8-10-25)19(27)28-2/h3-6,11,14H,7-10,20H2,1-2H3,(H,24,26)(H,21,22,23).
What are the key properties of methyl 1-[5-amino-6-[2-(4-methylbenzoyl)hydrazinyl]pyrimidin-4-yl]piperidine-4-carboxylate?
methyl 1-[5-amino-6-[2-(4-methylbenzoyl)hydrazinyl]pyrimidin-4-yl]piperidine-4-carboxylate has a molecular weight of 384.44 g/mol, XLogP of 1.51, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[5-amino-6-[2-(4-methylbenzoyl)hydrazinyl]pyrimidin-4-yl]piperidine-4-carboxylate is sourced from PubChem (CID 19150761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).