methyl 5-[4-[(1-amino-1-oxopropan-2-yl)amino]-6-carbamoylpyrimidin-2-yl]-2-fluorobenzoate

C16H16FN5O4 — CID 78051034

IUPACmethyl 5-[4-[(1-amino-1-oxopropan-2-yl)amino]-6-carbamoylpyrimidin-2-yl]-2-fluorobenzoate
SMILESCOC(=O)c1cc(-c2nc(NC(C)C(N)=O)cc(C(N)=O)n2)ccc1F
InChIInChI=1S/C16H16FN5O4/c1-7(13(18)23)20-12-6-11(14(19)24)21-15(22-12)8-3-4-10(17)9(5-8)16(25)26-2/h3-7H,1-2H3,(H2,18,23)(H2,19,24)(H,20,21,22)
InChIKeyQGVCPLKGPSKQDX-UHFFFAOYSA-N
MW361.33 g/mol
LogP0.45
Rot. Bonds6

About methyl 5-[4-[(1-amino-1-oxopropan-2-yl)amino]-6-carbamoylpyrimidin-2-yl]-2-fluorobenzoate

methyl 5-[4-[(1-amino-1-oxopropan-2-yl)amino]-6-carbamoylpyrimidin-2-yl]-2-fluorobenzoate (PubChem CID 78051034) has the molecular formula C16H16FN5O4 and a molecular weight of 361.33 g/mol. Its IUPAC name is methyl 5-[4-[(1-amino-1-oxopropan-2-yl)amino]-6-carbamoylpyrimidin-2-yl]-2-fluorobenzoate.

Molecular Properties

Compound Namemethyl 5-[4-[(1-amino-1-oxopropan-2-yl)amino]-6-carbamoylpyrimidin-2-yl]-2-fluorobenzoate
PubChem CID78051034
Molecular FormulaC16H16FN5O4
Molecular Weight361.33 g/mol
Exact Mass361.12
IUPAC Namemethyl 5-[4-[(1-amino-1-oxopropan-2-yl)amino]-6-carbamoylpyrimidin-2-yl]-2-fluorobenzoate
SMILESCOC(=O)c1cc(-c2nc(NC(C)C(N)=O)cc(C(N)=O)n2)ccc1F
InChIInChI=1S/C16H16FN5O4/c1-7(13(18)23)20-12-6-11(14(19)24)21-15(22-12)8-3-4-10(17)9(5-8)16(25)26-2/h3-7H,1-2H3,(H2,18,23)(H2,19,24)(H,20,21,22)
InChIKeyQGVCPLKGPSKQDX-UHFFFAOYSA-N
XLogP0.45
TPSA150.29 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.33
LogP ≤ 50.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 5-[4-[(1-amino-1-oxopropan-2-yl)amino]-6-carbamoylpyrimidin-2-yl]-2-fluorobenzoate?
The IUPAC name of methyl 5-[4-[(1-amino-1-oxopropan-2-yl)amino]-6-carbamoylpyrimidin-2-yl]-2-fluorobenzoate (CID 78051034) is methyl 5-[4-[(1-amino-1-oxopropan-2-yl)amino]-6-carbamoylpyrimidin-2-yl]-2-fluorobenzoate.
What is the SMILES notation for methyl 5-[4-[(1-amino-1-oxopropan-2-yl)amino]-6-carbamoylpyrimidin-2-yl]-2-fluorobenzoate?
The canonical SMILES for methyl 5-[4-[(1-amino-1-oxopropan-2-yl)amino]-6-carbamoylpyrimidin-2-yl]-2-fluorobenzoate is COC(=O)c1cc(-c2nc(NC(C)C(N)=O)cc(C(N)=O)n2)ccc1F.
What is the InChIKey of methyl 5-[4-[(1-amino-1-oxopropan-2-yl)amino]-6-carbamoylpyrimidin-2-yl]-2-fluorobenzoate?
The InChIKey is QGVCPLKGPSKQDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16FN5O4/c1-7(13(18)23)20-12-6-11(14(19)24)21-15(22-12)8-3-4-10(17)9(5-8)16(25)26-2/h3-7H,1-2H3,(H2,18,23)(H2,19,24)(H,20,21,22).
What are the key properties of methyl 5-[4-[(1-amino-1-oxopropan-2-yl)amino]-6-carbamoylpyrimidin-2-yl]-2-fluorobenzoate?
methyl 5-[4-[(1-amino-1-oxopropan-2-yl)amino]-6-carbamoylpyrimidin-2-yl]-2-fluorobenzoate has a molecular weight of 361.33 g/mol, XLogP of 0.45, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[4-[(1-amino-1-oxopropan-2-yl)amino]-6-carbamoylpyrimidin-2-yl]-2-fluorobenzoate is sourced from PubChem (CID 78051034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).