[2-(benzylamino)pyrimidin-5-yl]-[4-(2-fluorophenyl)piperazin-1-yl]methanone

C22H22FN5O — CID 109255410

IUPAC[2-(benzylamino)pyrimidin-5-yl]-[4-(2-fluorophenyl)piperazin-1-yl]methanone
SMILESO=C(c1cnc(NCc2ccccc2)nc1)N1CCN(c2ccccc2F)CC1
InChIInChI=1S/C22H22FN5O/c23-19-8-4-5-9-20(19)27-10-12-28(13-11-27)21(29)18-15-25-22(26-16-18)24-14-17-6-2-1-3-7-17/h1-9,15-16H,10-14H2,(H,24,25,26)
InChIKeyIJPDHNWCAFCXKD-UHFFFAOYSA-N
MW391.45 g/mol
LogP3.19
Rot. Bonds5

About [2-(benzylamino)pyrimidin-5-yl]-[4-(2-fluorophenyl)piperazin-1-yl]methanone

[2-(benzylamino)pyrimidin-5-yl]-[4-(2-fluorophenyl)piperazin-1-yl]methanone (PubChem CID 109255410) has the molecular formula C22H22FN5O and a molecular weight of 391.45 g/mol. Its IUPAC name is [2-(benzylamino)pyrimidin-5-yl]-[4-(2-fluorophenyl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name[2-(benzylamino)pyrimidin-5-yl]-[4-(2-fluorophenyl)piperazin-1-yl]methanone
PubChem CID109255410
Molecular FormulaC22H22FN5O
Molecular Weight391.45 g/mol
Exact Mass391.18
IUPAC Name[2-(benzylamino)pyrimidin-5-yl]-[4-(2-fluorophenyl)piperazin-1-yl]methanone
SMILESO=C(c1cnc(NCc2ccccc2)nc1)N1CCN(c2ccccc2F)CC1
InChIInChI=1S/C22H22FN5O/c23-19-8-4-5-9-20(19)27-10-12-28(13-11-27)21(29)18-15-25-22(26-16-18)24-14-17-6-2-1-3-7-17/h1-9,15-16H,10-14H2,(H,24,25,26)
InChIKeyIJPDHNWCAFCXKD-UHFFFAOYSA-N
XLogP3.19
TPSA61.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.45
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[2-[(2-fluorophenyl)methylamino]pyrimidin-5-yl]-(4-phenylpiperazin-1-yl)methanone
CID 109257022
[2-(benzylamino)pyrimidin-5-yl]-(4-ethylpiperazin-1-yl)methanone
CID 109253999
[4-(2-fluorophenyl)piperazin-1-yl]-[2-(N-methylanilino)pyrimidin-5-yl]methanone
CID 109262099
[4-(2-fluorophenyl)piperazin-1-yl]-[5-(pyridin-4-ylmethylamino)-2-pyridinyl]methanone
CID 109191619
[4-(2-fluorophenyl)piperazin-1-yl]-[2-[(4-methoxyphenyl)methylamino]-4-methylpyrimidin-5-yl]methanone
CID 20959754
azepan-1-yl-[2-[(2-fluorophenyl)methylamino]pyrimidin-5-yl]methanone
CID 109257044
1-[4-[2-[(4-fluorophenyl)methylamino]pyrimidine-5-carbonyl]piperazin-1-yl]ethanone
CID 109254612
[2-[(3-methylphenyl)methylamino]pyrimidin-5-yl]-(4-phenylpiperazin-1-yl)methanone
CID 109255963
4-[4-(2-fluorophenyl)piperazine-1-carbonyl]benzoic acid
CID 82183776
N-benzyl-6-[4-(2-fluorophenyl)piperazin-1-yl]pyridine-3-carboxamide
CID 109155589
[4-(2-fluorophenyl)piperazin-1-yl]-[5-(pyridin-3-ylmethylamino)-2-pyridinyl]methanone
CID 109191334
(4-ethylpiperazin-1-yl)-[2-[(2-fluorophenyl)methylamino]pyrimidin-5-yl]methanone
CID 109254005

Frequently Asked Questions

What is the IUPAC name of [2-(benzylamino)pyrimidin-5-yl]-[4-(2-fluorophenyl)piperazin-1-yl]methanone?
The IUPAC name of [2-(benzylamino)pyrimidin-5-yl]-[4-(2-fluorophenyl)piperazin-1-yl]methanone (CID 109255410) is [2-(benzylamino)pyrimidin-5-yl]-[4-(2-fluorophenyl)piperazin-1-yl]methanone.
What is the SMILES notation for [2-(benzylamino)pyrimidin-5-yl]-[4-(2-fluorophenyl)piperazin-1-yl]methanone?
The canonical SMILES for [2-(benzylamino)pyrimidin-5-yl]-[4-(2-fluorophenyl)piperazin-1-yl]methanone is O=C(c1cnc(NCc2ccccc2)nc1)N1CCN(c2ccccc2F)CC1.
What is the InChIKey of [2-(benzylamino)pyrimidin-5-yl]-[4-(2-fluorophenyl)piperazin-1-yl]methanone?
The InChIKey is IJPDHNWCAFCXKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22FN5O/c23-19-8-4-5-9-20(19)27-10-12-28(13-11-27)21(29)18-15-25-22(26-16-18)24-14-17-6-2-1-3-7-17/h1-9,15-16H,10-14H2,(H,24,25,26).
What are the key properties of [2-(benzylamino)pyrimidin-5-yl]-[4-(2-fluorophenyl)piperazin-1-yl]methanone?
[2-(benzylamino)pyrimidin-5-yl]-[4-(2-fluorophenyl)piperazin-1-yl]methanone has a molecular weight of 391.45 g/mol, XLogP of 3.19, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(benzylamino)pyrimidin-5-yl]-[4-(2-fluorophenyl)piperazin-1-yl]methanone is sourced from PubChem (CID 109255410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).