1-[4-[6-ethyl-5-[(2-fluorophenyl)methyl]-2-methylpyrimidin-4-yl]piperazin-1-yl]-2-methylbut-3-en-2-ol

C23H31FN4O — CID 42844320

IUPAC1-[4-[6-ethyl-5-[(2-fluorophenyl)methyl]-2-methylpyrimidin-4-yl]piperazin-1-yl]-2-methylbut-3-en-2-ol
SMILESC=CC(C)(O)CN1CCN(c2nc(C)nc(CC)c2Cc2ccccc2F)CC1
InChIInChI=1S/C23H31FN4O/c1-5-21-19(15-18-9-7-8-10-20(18)24)22(26-17(3)25-21)28-13-11-27(12-14-28)16-23(4,29)6-2/h6-10,29H,2,5,11-16H2,1,3-4H3
InChIKeyCBSBFPCMMSZWNW-UHFFFAOYSA-N
MW398.53 g/mol
LogP3.14
Rot. Bonds7

About 1-[4-[6-ethyl-5-[(2-fluorophenyl)methyl]-2-methylpyrimidin-4-yl]piperazin-1-yl]-2-methylbut-3-en-2-ol

1-[4-[6-ethyl-5-[(2-fluorophenyl)methyl]-2-methylpyrimidin-4-yl]piperazin-1-yl]-2-methylbut-3-en-2-ol (PubChem CID 42844320) has the molecular formula C23H31FN4O and a molecular weight of 398.53 g/mol. Its IUPAC name is 1-[4-[6-ethyl-5-[(2-fluorophenyl)methyl]-2-methylpyrimidin-4-yl]piperazin-1-yl]-2-methylbut-3-en-2-ol.

Molecular Properties

Compound Name1-[4-[6-ethyl-5-[(2-fluorophenyl)methyl]-2-methylpyrimidin-4-yl]piperazin-1-yl]-2-methylbut-3-en-2-ol
PubChem CID42844320
Molecular FormulaC23H31FN4O
Molecular Weight398.53 g/mol
Exact Mass398.25
IUPAC Name1-[4-[6-ethyl-5-[(2-fluorophenyl)methyl]-2-methylpyrimidin-4-yl]piperazin-1-yl]-2-methylbut-3-en-2-ol
SMILESC=CC(C)(O)CN1CCN(c2nc(C)nc(CC)c2Cc2ccccc2F)CC1
InChIInChI=1S/C23H31FN4O/c1-5-21-19(15-18-9-7-8-10-20(18)24)22(26-17(3)25-21)28-13-11-27(12-14-28)16-23(4,29)6-2/h6-10,29H,2,5,11-16H2,1,3-4H3
InChIKeyCBSBFPCMMSZWNW-UHFFFAOYSA-N
XLogP3.14
TPSA52.49 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.53
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 1-[4-[6-ethyl-5-[(2-fluorophenyl)methyl]-2-methylpyrimidin-4-yl]piperazin-1-yl]-2-methylbut-3-en-2-ol with MolForge

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

Launch Full Analysis

Related Compounds

(2S)-1-[4-[6-ethyl-5-[(2-fluorophenyl)methyl]-2-methylpyrimidin-4-yl]piperazin-1-yl]pentan-2-ol
CID 93226406
(2S)-1-[4-[6-ethyl-5-[(2-fluorophenyl)methyl]-2-phenylpyrimidin-4-yl]piperazin-1-yl]-3-prop-2-enoxypropan-2-ol
CID 93226428
1-[4-[6-ethyl-5-[(2-fluorophenyl)methyl]-2-phenylpyrimidin-4-yl]piperazin-1-yl]-3-prop-2-enoxypropan-2-ol
CID 46029755
(2S)-1-[4-(5-benzyl-6-methyl-2-phenylpyrimidin-4-yl)piperazin-1-yl]-2-methylbut-3-en-2-ol
CID 93224590
4-(5-benzyl-6-ethyl-2-methylpyrimidin-4-yl)-N-[2-(trifluoromethyl)phenyl]piperazine-1-carboxamide
CID 4257801
N-ethyl-4-[6-ethyl-5-[(2-fluorophenyl)methyl]-2-propan-2-ylpyrimidin-4-yl]piperazine-1-carboxamide
CID 83280659
(2R)-1-[4-[6-ethyl-5-[(2-fluorophenyl)methyl]-2-phenylpyrimidin-4-yl]piperazin-1-yl]hexan-2-ol
CID 93226437
(2R)-1-[4-[5-[(2-chloro-6-fluorophenyl)methyl]-6-ethyl-2-methylpyrimidin-4-yl]piperazin-1-yl]-3-phenylpropan-2-ol
CID 93226440
1-[4-(5-benzyl-6-ethyl-2-methylpyrimidin-4-yl)piperazin-1-yl]-2-phenylethanone
CID 1027480
(2S)-1-[4-[5-[(2-fluorophenyl)methyl]-2,6-dimethylpyrimidin-4-yl]piperazin-1-yl]-2-phenylbutan-1-one
CID 93122033
N-benzyl-4-(5-benzyl-6-ethyl-2-methylpyrimidin-4-yl)piperazine-1-carboxamide
CID 5151861
(2R)-1-[4-[2,6-dimethyl-5-[(2-methylphenyl)methyl]pyrimidin-4-yl]piperazin-1-yl]butan-2-ol
CID 93225959

Frequently Asked Questions

What is the IUPAC name of 1-[4-[6-ethyl-5-[(2-fluorophenyl)methyl]-2-methylpyrimidin-4-yl]piperazin-1-yl]-2-methylbut-3-en-2-ol?
The IUPAC name of 1-[4-[6-ethyl-5-[(2-fluorophenyl)methyl]-2-methylpyrimidin-4-yl]piperazin-1-yl]-2-methylbut-3-en-2-ol (CID 42844320) is 1-[4-[6-ethyl-5-[(2-fluorophenyl)methyl]-2-methylpyrimidin-4-yl]piperazin-1-yl]-2-methylbut-3-en-2-ol.
What is the SMILES notation for 1-[4-[6-ethyl-5-[(2-fluorophenyl)methyl]-2-methylpyrimidin-4-yl]piperazin-1-yl]-2-methylbut-3-en-2-ol?
The canonical SMILES for 1-[4-[6-ethyl-5-[(2-fluorophenyl)methyl]-2-methylpyrimidin-4-yl]piperazin-1-yl]-2-methylbut-3-en-2-ol is C=CC(C)(O)CN1CCN(c2nc(C)nc(CC)c2Cc2ccccc2F)CC1.
What is the InChIKey of 1-[4-[6-ethyl-5-[(2-fluorophenyl)methyl]-2-methylpyrimidin-4-yl]piperazin-1-yl]-2-methylbut-3-en-2-ol?
The InChIKey is CBSBFPCMMSZWNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31FN4O/c1-5-21-19(15-18-9-7-8-10-20(18)24)22(26-17(3)25-21)28-13-11-27(12-14-28)16-23(4,29)6-2/h6-10,29H,2,5,11-16H2,1,3-4H3.
What are the key properties of 1-[4-[6-ethyl-5-[(2-fluorophenyl)methyl]-2-methylpyrimidin-4-yl]piperazin-1-yl]-2-methylbut-3-en-2-ol?
1-[4-[6-ethyl-5-[(2-fluorophenyl)methyl]-2-methylpyrimidin-4-yl]piperazin-1-yl]-2-methylbut-3-en-2-ol has a molecular weight of 398.53 g/mol, XLogP of 3.14, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[6-ethyl-5-[(2-fluorophenyl)methyl]-2-methylpyrimidin-4-yl]piperazin-1-yl]-2-methylbut-3-en-2-ol is sourced from PubChem (CID 42844320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).