methyl 4-[[5-amino-6-(cyclopentylamino)pyrimidin-4-yl]amino]benzoate

C17H21N5O2 — CID 19149466

IUPACmethyl 4-[[5-amino-6-(cyclopentylamino)pyrimidin-4-yl]amino]benzoate
SMILESCOC(=O)c1ccc(Nc2ncnc(NC3CCCC3)c2N)cc1
InChIInChI=1S/C17H21N5O2/c1-24-17(23)11-6-8-13(9-7-11)22-16-14(18)15(19-10-20-16)21-12-4-2-3-5-12/h6-10,12H,2-5,18H2,1H3,(H2,19,20,21,22)
InChIKeyFVYWBBKCHCSWRN-UHFFFAOYSA-N
MW327.39 g/mol
LogP2.94
Rot. Bonds5

About methyl 4-[[5-amino-6-(cyclopentylamino)pyrimidin-4-yl]amino]benzoate

methyl 4-[[5-amino-6-(cyclopentylamino)pyrimidin-4-yl]amino]benzoate (PubChem CID 19149466) has the molecular formula C17H21N5O2 and a molecular weight of 327.39 g/mol. Its IUPAC name is methyl 4-[[5-amino-6-(cyclopentylamino)pyrimidin-4-yl]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-[[5-amino-6-(cyclopentylamino)pyrimidin-4-yl]amino]benzoate
PubChem CID19149466
Molecular FormulaC17H21N5O2
Molecular Weight327.39 g/mol
Exact Mass327.17
IUPAC Namemethyl 4-[[5-amino-6-(cyclopentylamino)pyrimidin-4-yl]amino]benzoate
SMILESCOC(=O)c1ccc(Nc2ncnc(NC3CCCC3)c2N)cc1
InChIInChI=1S/C17H21N5O2/c1-24-17(23)11-6-8-13(9-7-11)22-16-14(18)15(19-10-20-16)21-12-4-2-3-5-12/h6-10,12H,2-5,18H2,1H3,(H2,19,20,21,22)
InChIKeyFVYWBBKCHCSWRN-UHFFFAOYSA-N
XLogP2.94
TPSA102.16 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.39
LogP ≤ 52.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze methyl 4-[[5-amino-6-(cyclopentylamino)pyrimidin-4-yl]amino]benzoate with MolForge

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Related Compounds

4-[[5-amino-6-(cycloheptylamino)pyrimidin-4-yl]amino]benzoic acid
CID 19154101
N-[4-[[5-amino-6-(cycloheptylamino)pyrimidin-4-yl]amino]phenyl]acetamide
CID 19153335
methyl 4-[5-amino-6-(cyclopentylamino)pyrimidin-4-yl]oxybenzoate
CID 22544845
4-N-cycloheptyl-6-N-(4-methoxyphenyl)pyrimidine-4,5,6-triamine
CID 19149168
methyl 4-[[5-amino-6-(tert-butylamino)pyrimidin-4-yl]amino]benzoate
CID 22540306
methyl 4-[[6-(cyclohexylamino)pyrimidin-4-yl]amino]benzoate
CID 112856307
4-N-cyclopentyl-6-N-(4-ethoxyphenyl)pyrimidine-4,5,6-triamine
CID 19149265
methyl 4-[[5-amino-6-(3,4-dichloroanilino)pyrimidin-4-yl]amino]benzoate
CID 22546860
4-N-cyclopentyl-6-N-phenylpyrimidine-4,5,6-triamine
CID 19147747
methyl 4-[[5-amino-6-(hexadecylamino)pyrimidin-4-yl]amino]benzoate
CID 19142413
methyl 4-[[5-amino-6-(3-methoxyanilino)pyrimidin-4-yl]amino]benzoate
CID 22543914
methyl 4-[[5-amino-6-(butylamino)pyrimidin-4-yl]amino]benzoate
CID 19134865

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[5-amino-6-(cyclopentylamino)pyrimidin-4-yl]amino]benzoate?
The IUPAC name of methyl 4-[[5-amino-6-(cyclopentylamino)pyrimidin-4-yl]amino]benzoate (CID 19149466) is methyl 4-[[5-amino-6-(cyclopentylamino)pyrimidin-4-yl]amino]benzoate.
What is the SMILES notation for methyl 4-[[5-amino-6-(cyclopentylamino)pyrimidin-4-yl]amino]benzoate?
The canonical SMILES for methyl 4-[[5-amino-6-(cyclopentylamino)pyrimidin-4-yl]amino]benzoate is COC(=O)c1ccc(Nc2ncnc(NC3CCCC3)c2N)cc1.
What is the InChIKey of methyl 4-[[5-amino-6-(cyclopentylamino)pyrimidin-4-yl]amino]benzoate?
The InChIKey is FVYWBBKCHCSWRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N5O2/c1-24-17(23)11-6-8-13(9-7-11)22-16-14(18)15(19-10-20-16)21-12-4-2-3-5-12/h6-10,12H,2-5,18H2,1H3,(H2,19,20,21,22).
What are the key properties of methyl 4-[[5-amino-6-(cyclopentylamino)pyrimidin-4-yl]amino]benzoate?
methyl 4-[[5-amino-6-(cyclopentylamino)pyrimidin-4-yl]amino]benzoate has a molecular weight of 327.39 g/mol, XLogP of 2.94, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[5-amino-6-(cyclopentylamino)pyrimidin-4-yl]amino]benzoate is sourced from PubChem (CID 19149466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).