methyl 2-[[6-amino-2-(2-fluorophenyl)pyrimidin-4-yl]amino]benzoate

C18H15FN4O2 — CID 53214597

IUPACmethyl 2-[[6-amino-2-(2-fluorophenyl)pyrimidin-4-yl]amino]benzoate
SMILESCOC(=O)c1ccccc1Nc1cc(N)nc(-c2ccccc2F)n1
InChIInChI=1S/C18H15FN4O2/c1-25-18(24)12-7-3-5-9-14(12)21-16-10-15(20)22-17(23-16)11-6-2-4-8-13(11)19/h2-10H,1H3,(H3,20,21,22,23)
InChIKeyQSDJUIMHXNMPDY-UHFFFAOYSA-N
MW338.34 g/mol
LogP3.40
Rot. Bonds4

About methyl 2-[[6-amino-2-(2-fluorophenyl)pyrimidin-4-yl]amino]benzoate

methyl 2-[[6-amino-2-(2-fluorophenyl)pyrimidin-4-yl]amino]benzoate (PubChem CID 53214597) has the molecular formula C18H15FN4O2 and a molecular weight of 338.34 g/mol. Its IUPAC name is methyl 2-[[6-amino-2-(2-fluorophenyl)pyrimidin-4-yl]amino]benzoate.

Molecular Properties

Compound Namemethyl 2-[[6-amino-2-(2-fluorophenyl)pyrimidin-4-yl]amino]benzoate
PubChem CID53214597
Molecular FormulaC18H15FN4O2
Molecular Weight338.34 g/mol
Exact Mass338.12
IUPAC Namemethyl 2-[[6-amino-2-(2-fluorophenyl)pyrimidin-4-yl]amino]benzoate
SMILESCOC(=O)c1ccccc1Nc1cc(N)nc(-c2ccccc2F)n1
InChIInChI=1S/C18H15FN4O2/c1-25-18(24)12-7-3-5-9-14(12)21-16-10-15(20)22-17(23-16)11-6-2-4-8-13(11)19/h2-10H,1H3,(H3,20,21,22,23)
InChIKeyQSDJUIMHXNMPDY-UHFFFAOYSA-N
XLogP3.40
TPSA90.13 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.34
LogP ≤ 53.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-(2-fluorophenyl)-4-N-methylpyrimidine-4,6-diamine
CID 83864315
methyl 2-[[4-(2-fluoroanilino)-6-methylpyrimidin-2-yl]amino]benzoate
CID 112929325
methyl 2-[[6-[(2-fluorobenzoyl)amino]pyridazin-3-yl]amino]benzoate
CID 113049347
ethyl 2-[[6-(2-fluoroanilino)-2-methylpyrimidin-4-yl]amino]benzoate
CID 112877855
methyl 2-[[6-[(2-fluorophenyl)methylcarbamoyl]-2-methylpyrimidin-4-yl]amino]benzoate
CID 109369728
methyl 2-[(2-methoxy-6-methylpyrimidin-4-yl)amino]benzoate
CID 16662001
methyl 5-amino-2-(2-fluoroanilino)benzoate
CID 61306024
4-[[6-(2-methoxycarbonylanilino)-2-methylpyrimidin-4-yl]amino]benzoic acid
CID 113193329
methyl 2-[[5-[(2-fluorobenzoyl)amino]-2-pyridinyl]amino]benzoate
CID 113020612
methyl 2-amino-5-(2-fluorophenyl)benzoate
CID 82572889
ethane;2-(2-methoxycarbonylanilino)benzoic acid
CID 54418297
methyl 2-[[3-(2,4-difluoroanilino)-1,2,4-triazin-5-yl]amino]benzoate
CID 112968619

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[6-amino-2-(2-fluorophenyl)pyrimidin-4-yl]amino]benzoate?
The IUPAC name of methyl 2-[[6-amino-2-(2-fluorophenyl)pyrimidin-4-yl]amino]benzoate (CID 53214597) is methyl 2-[[6-amino-2-(2-fluorophenyl)pyrimidin-4-yl]amino]benzoate.
What is the SMILES notation for methyl 2-[[6-amino-2-(2-fluorophenyl)pyrimidin-4-yl]amino]benzoate?
The canonical SMILES for methyl 2-[[6-amino-2-(2-fluorophenyl)pyrimidin-4-yl]amino]benzoate is COC(=O)c1ccccc1Nc1cc(N)nc(-c2ccccc2F)n1.
What is the InChIKey of methyl 2-[[6-amino-2-(2-fluorophenyl)pyrimidin-4-yl]amino]benzoate?
The InChIKey is QSDJUIMHXNMPDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15FN4O2/c1-25-18(24)12-7-3-5-9-14(12)21-16-10-15(20)22-17(23-16)11-6-2-4-8-13(11)19/h2-10H,1H3,(H3,20,21,22,23).
What are the key properties of methyl 2-[[6-amino-2-(2-fluorophenyl)pyrimidin-4-yl]amino]benzoate?
methyl 2-[[6-amino-2-(2-fluorophenyl)pyrimidin-4-yl]amino]benzoate has a molecular weight of 338.34 g/mol, XLogP of 3.40, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[6-amino-2-(2-fluorophenyl)pyrimidin-4-yl]amino]benzoate is sourced from PubChem (CID 53214597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).