4-[5-[(2-fluorophenyl)methyl]-6-methyl-2-propan-2-ylpyrimidin-4-yl]-N,N-dimethylpiperazine-1-carboxamide

C22H30FN5O — CID 83283147

IUPAC4-[5-[(2-fluorophenyl)methyl]-6-methyl-2-propan-2-ylpyrimidin-4-yl]-N,N-dimethylpiperazine-1-carboxamide
SMILESCc1nc(C(C)C)nc(N2CCN(C(=O)N(C)C)CC2)c1Cc1ccccc1F
InChIInChI=1S/C22H30FN5O/c1-15(2)20-24-16(3)18(14-17-8-6-7-9-19(17)23)21(25-20)27-10-12-28(13-11-27)22(29)26(4)5/h6-9,15H,10-14H2,1-5H3
InChIKeyRXJICTAJOMQQRL-UHFFFAOYSA-N
MW399.51 g/mol
LogP3.44
Rot. Bonds4

About 4-[5-[(2-fluorophenyl)methyl]-6-methyl-2-propan-2-ylpyrimidin-4-yl]-N,N-dimethylpiperazine-1-carboxamide

4-[5-[(2-fluorophenyl)methyl]-6-methyl-2-propan-2-ylpyrimidin-4-yl]-N,N-dimethylpiperazine-1-carboxamide (PubChem CID 83283147) has the molecular formula C22H30FN5O and a molecular weight of 399.51 g/mol. Its IUPAC name is 4-[5-[(2-fluorophenyl)methyl]-6-methyl-2-propan-2-ylpyrimidin-4-yl]-N,N-dimethylpiperazine-1-carboxamide.

Molecular Properties

Compound Name4-[5-[(2-fluorophenyl)methyl]-6-methyl-2-propan-2-ylpyrimidin-4-yl]-N,N-dimethylpiperazine-1-carboxamide
PubChem CID83283147
Molecular FormulaC22H30FN5O
Molecular Weight399.51 g/mol
Exact Mass399.24
IUPAC Name4-[5-[(2-fluorophenyl)methyl]-6-methyl-2-propan-2-ylpyrimidin-4-yl]-N,N-dimethylpiperazine-1-carboxamide
SMILESCc1nc(C(C)C)nc(N2CCN(C(=O)N(C)C)CC2)c1Cc1ccccc1F
InChIInChI=1S/C22H30FN5O/c1-15(2)20-24-16(3)18(14-17-8-6-7-9-19(17)23)21(25-20)27-10-12-28(13-11-27)22(29)26(4)5/h6-9,15H,10-14H2,1-5H3
InChIKeyRXJICTAJOMQQRL-UHFFFAOYSA-N
XLogP3.44
TPSA52.57 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.51
LogP ≤ 53.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-[2-butan-2-yl-5-[(2-fluorophenyl)methyl]-6-methylpyrimidin-4-yl]-N-ethylpiperazine-1-carboxamide
CID 83286372
4-[5-[(2-chlorophenyl)methyl]-2,6-dimethylpyrimidin-4-yl]-N,N-dimethylpiperazine-1-carboxamide
CID 46131267
[4-[2-butan-2-yl-5-[(2-fluorophenyl)methyl]-6-methylpyrimidin-4-yl]piperazin-1-yl]-cyclopropylmethanone
CID 83286351
N-ethyl-4-[6-ethyl-5-[(2-fluorophenyl)methyl]-2-propan-2-ylpyrimidin-4-yl]piperazine-1-carboxamide
CID 83280659
1-[4-[5-[(2-fluorophenyl)methyl]-6-(methoxymethyl)-2-propan-2-ylpyrimidin-4-yl]piperazin-1-yl]propan-1-one
CID 91633040
1-[4-[2-cyclopropyl-5-[(2-fluorophenyl)methyl]-6-methylpyrimidin-4-yl]piperazin-1-yl]ethanone
CID 90488154
(2S)-1-[4-[5-[(2-fluorophenyl)methyl]-2,6-dimethylpyrimidin-4-yl]piperazin-1-yl]-2-phenylbutan-1-one
CID 93122033
cyclopropyl-[4-[5-[(2-fluorophenyl)methyl]-6-methyl-2-(2-methylpropyl)pyrimidin-4-yl]piperazin-1-yl]methanone
CID 83286462
4-[2-cyclopropyl-5-[(2-fluorophenyl)methyl]-6-methylpyrimidin-4-yl]-N-ethylpiperazine-1-carboxamide
CID 83286373
N-tert-butyl-4-[2-cyclopropyl-5-[(2-fluorophenyl)methyl]-6-methylpyrimidin-4-yl]piperazine-1-carboxamide
CID 91633026
N-(2,4-dimethylphenyl)-4-[5-[(2-fluorophenyl)methyl]-2,6-dimethylpyrimidin-4-yl]piperazine-1-carboxamide
CID 46131275
[4-[2-butan-2-yl-5-[(2-chloro-6-fluorophenyl)methyl]-6-methylpyrimidin-4-yl]piperazin-1-yl]-(2-chlorophenyl)methanone
CID 83286531

Frequently Asked Questions

What is the IUPAC name of 4-[5-[(2-fluorophenyl)methyl]-6-methyl-2-propan-2-ylpyrimidin-4-yl]-N,N-dimethylpiperazine-1-carboxamide?
The IUPAC name of 4-[5-[(2-fluorophenyl)methyl]-6-methyl-2-propan-2-ylpyrimidin-4-yl]-N,N-dimethylpiperazine-1-carboxamide (CID 83283147) is 4-[5-[(2-fluorophenyl)methyl]-6-methyl-2-propan-2-ylpyrimidin-4-yl]-N,N-dimethylpiperazine-1-carboxamide.
What is the SMILES notation for 4-[5-[(2-fluorophenyl)methyl]-6-methyl-2-propan-2-ylpyrimidin-4-yl]-N,N-dimethylpiperazine-1-carboxamide?
The canonical SMILES for 4-[5-[(2-fluorophenyl)methyl]-6-methyl-2-propan-2-ylpyrimidin-4-yl]-N,N-dimethylpiperazine-1-carboxamide is Cc1nc(C(C)C)nc(N2CCN(C(=O)N(C)C)CC2)c1Cc1ccccc1F.
What is the InChIKey of 4-[5-[(2-fluorophenyl)methyl]-6-methyl-2-propan-2-ylpyrimidin-4-yl]-N,N-dimethylpiperazine-1-carboxamide?
The InChIKey is RXJICTAJOMQQRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30FN5O/c1-15(2)20-24-16(3)18(14-17-8-6-7-9-19(17)23)21(25-20)27-10-12-28(13-11-27)22(29)26(4)5/h6-9,15H,10-14H2,1-5H3.
What are the key properties of 4-[5-[(2-fluorophenyl)methyl]-6-methyl-2-propan-2-ylpyrimidin-4-yl]-N,N-dimethylpiperazine-1-carboxamide?
4-[5-[(2-fluorophenyl)methyl]-6-methyl-2-propan-2-ylpyrimidin-4-yl]-N,N-dimethylpiperazine-1-carboxamide has a molecular weight of 399.51 g/mol, XLogP of 3.44, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[(2-fluorophenyl)methyl]-6-methyl-2-propan-2-ylpyrimidin-4-yl]-N,N-dimethylpiperazine-1-carboxamide is sourced from PubChem (CID 83283147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).