methyl 1-[5-amino-6-(4-iodoanilino)pyrimidin-4-yl]piperidine-4-carboxylate

C17H20IN5O2 — CID 19148959

IUPACmethyl 1-[5-amino-6-(4-iodoanilino)pyrimidin-4-yl]piperidine-4-carboxylate
SMILESCOC(=O)C1CCN(c2ncnc(Nc3ccc(I)cc3)c2N)CC1
InChIInChI=1S/C17H20IN5O2/c1-25-17(24)11-6-8-23(9-7-11)16-14(19)15(20-10-21-16)22-13-4-2-12(18)3-5-13/h2-5,10-11H,6-9,19H2,1H3,(H,20,21,22)
InChIKeyMRMCEWSBSQWDNJ-UHFFFAOYSA-N
MW453.28 g/mol
LogP2.80
Rot. Bonds4

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

methyl 1-[5-amino-6-(4-iodoanilino)pyrimidin-4-yl]piperidine-4-carboxylate (PubChem CID 19148959) has the molecular formula C17H20IN5O2 and a molecular weight of 453.28 g/mol. Its IUPAC name is methyl 1-[5-amino-6-(4-iodoanilino)pyrimidin-4-yl]piperidine-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-[5-amino-6-(4-iodoanilino)pyrimidin-4-yl]piperidine-4-carboxylate
PubChem CID19148959
Molecular FormulaC17H20IN5O2
Molecular Weight453.28 g/mol
Exact Mass453.07
IUPAC Namemethyl 1-[5-amino-6-(4-iodoanilino)pyrimidin-4-yl]piperidine-4-carboxylate
SMILESCOC(=O)C1CCN(c2ncnc(Nc3ccc(I)cc3)c2N)CC1
InChIInChI=1S/C17H20IN5O2/c1-25-17(24)11-6-8-23(9-7-11)16-14(19)15(20-10-21-16)22-13-4-2-12(18)3-5-13/h2-5,10-11H,6-9,19H2,1H3,(H,20,21,22)
InChIKeyMRMCEWSBSQWDNJ-UHFFFAOYSA-N
XLogP2.80
TPSA93.37 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.28
LogP ≤ 52.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

ethyl 1-[5-amino-6-(4-iodoanilino)pyrimidin-4-yl]piperidine-4-carboxylate
CID 19142097
methyl 1-[5-amino-6-(4-fluoroanilino)pyrimidin-4-yl]piperidine-4-carboxylate
CID 19149063
methyl 1-[6-(4-acetylanilino)-5-aminopyrimidin-4-yl]piperidine-4-carboxylate
CID 19149368
methyl 1-[5-amino-6-(3-chloroanilino)pyrimidin-4-yl]piperidine-4-carboxylate
CID 19148424
6-(azepan-1-yl)-4-N-(4-iodophenyl)pyrimidine-4,5-diamine
CID 19137872
methyl 1-[5-amino-6-[3-(trifluoromethyl)anilino]pyrimidin-4-yl]piperidine-4-carboxylate
CID 19148533
methyl 1-[5-amino-6-(2,4-dichloroanilino)pyrimidin-4-yl]piperidine-4-carboxylate
CID 19149857
methyl 1-[5-amino-6-(propan-2-ylamino)pyrimidin-4-yl]piperidine-4-carboxylate
CID 19135716
1-[6-(4-acetylanilino)-5-aminopyrimidin-4-yl]piperidine-4-carboxylic acid
CID 19149383
1-[5-amino-6-(4-methoxycarbonylpiperidin-1-yl)pyrimidin-4-yl]piperidine-4-carboxylic acid
CID 19154022
methyl 1-[5-amino-6-(2,2-diphenylhydrazinyl)pyrimidin-4-yl]piperidine-4-carboxylate
CID 19146669
methyl 1-[5-amino-6-[2-(4-methylbenzoyl)hydrazinyl]pyrimidin-4-yl]piperidine-4-carboxylate
CID 19150761

Frequently Asked Questions

What is the IUPAC name of methyl 1-[5-amino-6-(4-iodoanilino)pyrimidin-4-yl]piperidine-4-carboxylate?
The IUPAC name of methyl 1-[5-amino-6-(4-iodoanilino)pyrimidin-4-yl]piperidine-4-carboxylate (CID 19148959) is methyl 1-[5-amino-6-(4-iodoanilino)pyrimidin-4-yl]piperidine-4-carboxylate.
What is the SMILES notation for methyl 1-[5-amino-6-(4-iodoanilino)pyrimidin-4-yl]piperidine-4-carboxylate?
The canonical SMILES for methyl 1-[5-amino-6-(4-iodoanilino)pyrimidin-4-yl]piperidine-4-carboxylate is COC(=O)C1CCN(c2ncnc(Nc3ccc(I)cc3)c2N)CC1.
What is the InChIKey of methyl 1-[5-amino-6-(4-iodoanilino)pyrimidin-4-yl]piperidine-4-carboxylate?
The InChIKey is MRMCEWSBSQWDNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20IN5O2/c1-25-17(24)11-6-8-23(9-7-11)16-14(19)15(20-10-21-16)22-13-4-2-12(18)3-5-13/h2-5,10-11H,6-9,19H2,1H3,(H,20,21,22).
What are the key properties of methyl 1-[5-amino-6-(4-iodoanilino)pyrimidin-4-yl]piperidine-4-carboxylate?
methyl 1-[5-amino-6-(4-iodoanilino)pyrimidin-4-yl]piperidine-4-carboxylate has a molecular weight of 453.28 g/mol, XLogP of 2.80, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[5-amino-6-(4-iodoanilino)pyrimidin-4-yl]piperidine-4-carboxylate is sourced from PubChem (CID 19148959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).