[4-(6-fluoropyrimidin-4-yl)piperazin-1-yl]-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)methanone

C16H18FN5O2 — CID 167929813

IUPAC[4-(6-fluoropyrimidin-4-yl)piperazin-1-yl]-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)methanone
SMILESO=C(c1noc2c1CCCC2)N1CCN(c2cc(F)ncn2)CC1
InChIInChI=1S/C16H18FN5O2/c17-13-9-14(19-10-18-13)21-5-7-22(8-6-21)16(23)15-11-3-1-2-4-12(11)24-20-15/h9-10H,1-8H2
InChIKeyJJZAGJMMKIYADN-UHFFFAOYSA-N
MW331.35 g/mol
LogP1.44
Rot. Bonds2

About [4-(6-fluoropyrimidin-4-yl)piperazin-1-yl]-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)methanone

[4-(6-fluoropyrimidin-4-yl)piperazin-1-yl]-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)methanone (PubChem CID 167929813) has the molecular formula C16H18FN5O2 and a molecular weight of 331.35 g/mol. Its IUPAC name is [4-(6-fluoropyrimidin-4-yl)piperazin-1-yl]-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)methanone.

Molecular Properties

Compound Name[4-(6-fluoropyrimidin-4-yl)piperazin-1-yl]-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)methanone
PubChem CID167929813
Molecular FormulaC16H18FN5O2
Molecular Weight331.35 g/mol
Exact Mass331.14
IUPAC Name[4-(6-fluoropyrimidin-4-yl)piperazin-1-yl]-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)methanone
SMILESO=C(c1noc2c1CCCC2)N1CCN(c2cc(F)ncn2)CC1
InChIInChI=1S/C16H18FN5O2/c17-13-9-14(19-10-18-13)21-5-7-22(8-6-21)16(23)15-11-3-1-2-4-12(11)24-20-15/h9-10H,1-8H2
InChIKeyJJZAGJMMKIYADN-UHFFFAOYSA-N
XLogP1.44
TPSA75.36 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.35
LogP ≤ 51.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze [4-(6-fluoropyrimidin-4-yl)piperazin-1-yl]-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [4-(6-fluoropyrimidin-4-yl)piperazin-1-yl]-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)methanone?
The IUPAC name of [4-(6-fluoropyrimidin-4-yl)piperazin-1-yl]-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)methanone (CID 167929813) is [4-(6-fluoropyrimidin-4-yl)piperazin-1-yl]-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)methanone.
What is the SMILES notation for [4-(6-fluoropyrimidin-4-yl)piperazin-1-yl]-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)methanone?
The canonical SMILES for [4-(6-fluoropyrimidin-4-yl)piperazin-1-yl]-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)methanone is O=C(c1noc2c1CCCC2)N1CCN(c2cc(F)ncn2)CC1.
What is the InChIKey of [4-(6-fluoropyrimidin-4-yl)piperazin-1-yl]-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)methanone?
The InChIKey is JJZAGJMMKIYADN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18FN5O2/c17-13-9-14(19-10-18-13)21-5-7-22(8-6-21)16(23)15-11-3-1-2-4-12(11)24-20-15/h9-10H,1-8H2.
What are the key properties of [4-(6-fluoropyrimidin-4-yl)piperazin-1-yl]-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)methanone?
[4-(6-fluoropyrimidin-4-yl)piperazin-1-yl]-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)methanone has a molecular weight of 331.35 g/mol, XLogP of 1.44, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(6-fluoropyrimidin-4-yl)piperazin-1-yl]-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)methanone is sourced from PubChem (CID 167929813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).