[2-[5-(2-aminoethyl)pyrimidin-2-yl]-5-fluorophenyl]-(1-methylpyrazol-4-yl)methanone

C17H16FN5O — CID 167429616

IUPAC[2-[5-(2-aminoethyl)pyrimidin-2-yl]-5-fluorophenyl]-(1-methylpyrazol-4-yl)methanone
SMILESCn1cc(C(=O)c2cc(F)ccc2-c2ncc(CCN)cn2)cn1
InChIInChI=1S/C17H16FN5O/c1-23-10-12(9-22-23)16(24)15-6-13(18)2-3-14(15)17-20-7-11(4-5-19)8-21-17/h2-3,6-10H,4-5,19H2,1H3
InChIKeyNCBUKDKMFGDDRW-UHFFFAOYSA-N
MW325.35 g/mol
LogP1.75
Rot. Bonds5

About [2-[5-(2-aminoethyl)pyrimidin-2-yl]-5-fluorophenyl]-(1-methylpyrazol-4-yl)methanone

[2-[5-(2-aminoethyl)pyrimidin-2-yl]-5-fluorophenyl]-(1-methylpyrazol-4-yl)methanone (PubChem CID 167429616) has the molecular formula C17H16FN5O and a molecular weight of 325.35 g/mol. Its IUPAC name is [2-[5-(2-aminoethyl)pyrimidin-2-yl]-5-fluorophenyl]-(1-methylpyrazol-4-yl)methanone.

Molecular Properties

Compound Name[2-[5-(2-aminoethyl)pyrimidin-2-yl]-5-fluorophenyl]-(1-methylpyrazol-4-yl)methanone
PubChem CID167429616
Molecular FormulaC17H16FN5O
Molecular Weight325.35 g/mol
Exact Mass325.13
IUPAC Name[2-[5-(2-aminoethyl)pyrimidin-2-yl]-5-fluorophenyl]-(1-methylpyrazol-4-yl)methanone
SMILESCn1cc(C(=O)c2cc(F)ccc2-c2ncc(CCN)cn2)cn1
InChIInChI=1S/C17H16FN5O/c1-23-10-12(9-22-23)16(24)15-6-13(18)2-3-14(15)17-20-7-11(4-5-19)8-21-17/h2-3,6-10H,4-5,19H2,1H3
InChIKeyNCBUKDKMFGDDRW-UHFFFAOYSA-N
XLogP1.75
TPSA86.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.35
LogP ≤ 51.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [2-[5-(2-aminoethyl)pyrimidin-2-yl]-5-fluorophenyl]-(1-methylpyrazol-4-yl)methanone?
The IUPAC name of [2-[5-(2-aminoethyl)pyrimidin-2-yl]-5-fluorophenyl]-(1-methylpyrazol-4-yl)methanone (CID 167429616) is [2-[5-(2-aminoethyl)pyrimidin-2-yl]-5-fluorophenyl]-(1-methylpyrazol-4-yl)methanone.
What is the SMILES notation for [2-[5-(2-aminoethyl)pyrimidin-2-yl]-5-fluorophenyl]-(1-methylpyrazol-4-yl)methanone?
The canonical SMILES for [2-[5-(2-aminoethyl)pyrimidin-2-yl]-5-fluorophenyl]-(1-methylpyrazol-4-yl)methanone is Cn1cc(C(=O)c2cc(F)ccc2-c2ncc(CCN)cn2)cn1.
What is the InChIKey of [2-[5-(2-aminoethyl)pyrimidin-2-yl]-5-fluorophenyl]-(1-methylpyrazol-4-yl)methanone?
The InChIKey is NCBUKDKMFGDDRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16FN5O/c1-23-10-12(9-22-23)16(24)15-6-13(18)2-3-14(15)17-20-7-11(4-5-19)8-21-17/h2-3,6-10H,4-5,19H2,1H3.
What are the key properties of [2-[5-(2-aminoethyl)pyrimidin-2-yl]-5-fluorophenyl]-(1-methylpyrazol-4-yl)methanone?
[2-[5-(2-aminoethyl)pyrimidin-2-yl]-5-fluorophenyl]-(1-methylpyrazol-4-yl)methanone has a molecular weight of 325.35 g/mol, XLogP of 1.75, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[5-(2-aminoethyl)pyrimidin-2-yl]-5-fluorophenyl]-(1-methylpyrazol-4-yl)methanone is sourced from PubChem (CID 167429616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).