methyl 2-[2-fluoro-4-(5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-2-ylamino)phenyl]acetate

C16H17FN4O2 — CID 177364032

IUPACmethyl 2-[2-fluoro-4-(5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-2-ylamino)phenyl]acetate
SMILESCOC(=O)Cc1ccc(Nc2ncc3c(n2)CNCC3)cc1F
InChIInChI=1S/C16H17FN4O2/c1-23-15(22)6-10-2-3-12(7-13(10)17)20-16-19-8-11-4-5-18-9-14(11)21-16/h2-3,7-8,18H,4-6,9H2,1H3,(H,19,20,21)
InChIKeyLFXNHLLYQIRWCH-UHFFFAOYSA-N
MW316.34 g/mol
LogP1.72
Rot. Bonds4

About methyl 2-[2-fluoro-4-(5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-2-ylamino)phenyl]acetate

methyl 2-[2-fluoro-4-(5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-2-ylamino)phenyl]acetate (PubChem CID 177364032) has the molecular formula C16H17FN4O2 and a molecular weight of 316.34 g/mol. Its IUPAC name is methyl 2-[2-fluoro-4-(5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-2-ylamino)phenyl]acetate.

Molecular Properties

Compound Namemethyl 2-[2-fluoro-4-(5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-2-ylamino)phenyl]acetate
PubChem CID177364032
Molecular FormulaC16H17FN4O2
Molecular Weight316.34 g/mol
Exact Mass316.13
IUPAC Namemethyl 2-[2-fluoro-4-(5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-2-ylamino)phenyl]acetate
SMILESCOC(=O)Cc1ccc(Nc2ncc3c(n2)CNCC3)cc1F
InChIInChI=1S/C16H17FN4O2/c1-23-15(22)6-10-2-3-12(7-13(10)17)20-16-19-8-11-4-5-18-9-14(11)21-16/h2-3,7-8,18H,4-6,9H2,1H3,(H,19,20,21)
InChIKeyLFXNHLLYQIRWCH-UHFFFAOYSA-N
XLogP1.72
TPSA76.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.34
LogP ≤ 51.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-(2,2-dioxo-1,3-dihydro-2-benzothiophen-5-yl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-2-amine
CID 170324271
N-(2-methylsulfonyl-4-pyridinyl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-2-amine
CID 170324596
N-[3-fluoro-4-(2-methylprop-2-enyl)phenyl]-5,6,7,8-tetrahydro-2,6-naphthyridin-3-amine
CID 177364506
4-(4-fluoroanilino)-N-propan-2-yl-2-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)pyrimidine-5-carboxamide
CID 142557766
N-[4-(4-methylpiperazin-1-yl)phenyl]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-2-amine
CID 170324513
N-[3-fluoro-4-(2-methylprop-2-enyl)phenyl]-5,6,7,8-tetrahydro-2,6-naphthyridin-3-amine;molecular hydrogen
CID 177364505
N-[6-(4-methoxypiperidin-1-yl)-3-pyridinyl]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-2-amine
CID 170324420
methyl 2-[6-[[5-fluoro-2-[[1-(2-methoxy-2-oxoethyl)-2,3-dihydroindazol-6-yl]amino]pyrimidin-4-yl]amino]-2,3-dihydroindazol-1-yl]acetate
CID 67233468
N-(3-fluorophenyl)-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-2-amine
CID 117100689
N-[4-(imidazol-1-ylmethyl)phenyl]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-2-amine
CID 170324799
[2-fluoro-4-[[7-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]amino]phenyl]methyl-oxosulfanium
CID 174150883
N-[4-(1,2,4-triazol-1-ylmethyl)phenyl]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-2-amine
CID 170324062

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-fluoro-4-(5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-2-ylamino)phenyl]acetate?
The IUPAC name of methyl 2-[2-fluoro-4-(5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-2-ylamino)phenyl]acetate (CID 177364032) is methyl 2-[2-fluoro-4-(5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-2-ylamino)phenyl]acetate.
What is the SMILES notation for methyl 2-[2-fluoro-4-(5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-2-ylamino)phenyl]acetate?
The canonical SMILES for methyl 2-[2-fluoro-4-(5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-2-ylamino)phenyl]acetate is COC(=O)Cc1ccc(Nc2ncc3c(n2)CNCC3)cc1F.
What is the InChIKey of methyl 2-[2-fluoro-4-(5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-2-ylamino)phenyl]acetate?
The InChIKey is LFXNHLLYQIRWCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17FN4O2/c1-23-15(22)6-10-2-3-12(7-13(10)17)20-16-19-8-11-4-5-18-9-14(11)21-16/h2-3,7-8,18H,4-6,9H2,1H3,(H,19,20,21).
What are the key properties of methyl 2-[2-fluoro-4-(5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-2-ylamino)phenyl]acetate?
methyl 2-[2-fluoro-4-(5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-2-ylamino)phenyl]acetate has a molecular weight of 316.34 g/mol, XLogP of 1.72, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-fluoro-4-(5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-2-ylamino)phenyl]acetate is sourced from PubChem (CID 177364032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).