(2S)-1-[4-[6-ethyl-5-[(2-fluorophenyl)methyl]-2-phenylpyrimidin-4-yl]piperazin-1-yl]-3-prop-2-enoxypropan-2-ol

C29H35FN4O2 — CID 93226428

IUPAC(2S)-1-[4-[6-ethyl-5-[(2-fluorophenyl)methyl]-2-phenylpyrimidin-4-yl]piperazin-1-yl]-3-prop-2-enoxypropan-2-ol
SMILESC=CCOC[C@@H](O)CN1CCN(c2nc(-c3ccccc3)nc(CC)c2Cc2ccccc2F)CC1
InChIInChI=1S/C29H35FN4O2/c1-3-18-36-21-24(35)20-33-14-16-34(17-15-33)29-25(19-23-12-8-9-13-26(23)30)27(4-2)31-28(32-29)22-10-6-5-7-11-22/h3,5-13,24,35H,1,4,14-21H2,2H3/t24-/m0/s1
InChIKeyUWMDKYHKEVPXLY-DEOSSOPVSA-N
MW490.62 g/mol
LogP4.12
Rot. Bonds11

About (2S)-1-[4-[6-ethyl-5-[(2-fluorophenyl)methyl]-2-phenylpyrimidin-4-yl]piperazin-1-yl]-3-prop-2-enoxypropan-2-ol

(2S)-1-[4-[6-ethyl-5-[(2-fluorophenyl)methyl]-2-phenylpyrimidin-4-yl]piperazin-1-yl]-3-prop-2-enoxypropan-2-ol (PubChem CID 93226428) has the molecular formula C29H35FN4O2 and a molecular weight of 490.62 g/mol. Its IUPAC name is (2S)-1-[4-[6-ethyl-5-[(2-fluorophenyl)methyl]-2-phenylpyrimidin-4-yl]piperazin-1-yl]-3-prop-2-enoxypropan-2-ol.

Molecular Properties

Compound Name(2S)-1-[4-[6-ethyl-5-[(2-fluorophenyl)methyl]-2-phenylpyrimidin-4-yl]piperazin-1-yl]-3-prop-2-enoxypropan-2-ol
PubChem CID93226428
Molecular FormulaC29H35FN4O2
Molecular Weight490.62 g/mol
Exact Mass490.27
IUPAC Name(2S)-1-[4-[6-ethyl-5-[(2-fluorophenyl)methyl]-2-phenylpyrimidin-4-yl]piperazin-1-yl]-3-prop-2-enoxypropan-2-ol
SMILESC=CCOC[C@@H](O)CN1CCN(c2nc(-c3ccccc3)nc(CC)c2Cc2ccccc2F)CC1
InChIInChI=1S/C29H35FN4O2/c1-3-18-36-21-24(35)20-33-14-16-34(17-15-33)29-25(19-23-12-8-9-13-26(23)30)27(4-2)31-28(32-29)22-10-6-5-7-11-22/h3,5-13,24,35H,1,4,14-21H2,2H3/t24-/m0/s1
InChIKeyUWMDKYHKEVPXLY-DEOSSOPVSA-N
XLogP4.12
TPSA61.72 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.62
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

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-[6-ethyl-5-[(2-fluorophenyl)methyl]-2-phenylpyrimidin-4-yl]piperazin-1-yl]-3-prop-2-ynoxypropan-2-ol
CID 93226430
(2R)-1-[4-[6-ethyl-5-[(2-fluorophenyl)methyl]-2-phenylpyrimidin-4-yl]piperazin-1-yl]hexan-2-ol
CID 93226437
(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-[(4-fluorophenyl)methyl]-2-phenylpyrimidin-4-yl]piperazin-1-yl]propan-2-ol
CID 93226399
1-[4-(5-benzyl-6-methyl-2-phenylpyrimidin-4-yl)piperazin-1-yl]-3-(2-methylpropoxy)propan-2-ol
CID 46029643
1-[4-[6-ethyl-5-[(2-fluorophenyl)methyl]-2-methylpyrimidin-4-yl]piperazin-1-yl]-2-methylbut-3-en-2-ol
CID 42844320
1-[4-[2,6-dimethyl-5-[(3-methylphenyl)methyl]pyrimidin-4-yl]piperazin-1-yl]-3-prop-2-enoxypropan-2-ol
CID 42844417
(2S)-1-[4-[6-methyl-5-[(2-methylphenyl)methyl]-2-phenylpyrimidin-4-yl]piperazin-1-yl]hexan-2-ol
CID 93225984
1-[4-[6-(methoxymethyl)-5-[(4-methylphenyl)methyl]-2-phenylpyrimidin-4-yl]piperazin-1-yl]-3-[(2-methylpropan-2-yl)oxy]propan-2-ol
CID 42844322
1-[4-[6-methyl-5-[(2-methylphenyl)methyl]-2-phenylpyrimidin-4-yl]piperazin-1-yl]-3-phenylpropan-2-ol
CID 46029519
1-[4-[6-ethyl-5-[(4-fluorophenyl)methyl]-2-methylpyrimidin-4-yl]piperazin-1-yl]-3-(2-methylpropoxy)propan-2-ol
CID 46029724

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[4-[6-ethyl-5-[(2-fluorophenyl)methyl]-2-phenylpyrimidin-4-yl]piperazin-1-yl]-3-prop-2-enoxypropan-2-ol?
The IUPAC name of (2S)-1-[4-[6-ethyl-5-[(2-fluorophenyl)methyl]-2-phenylpyrimidin-4-yl]piperazin-1-yl]-3-prop-2-enoxypropan-2-ol (CID 93226428) is (2S)-1-[4-[6-ethyl-5-[(2-fluorophenyl)methyl]-2-phenylpyrimidin-4-yl]piperazin-1-yl]-3-prop-2-enoxypropan-2-ol.
What is the SMILES notation for (2S)-1-[4-[6-ethyl-5-[(2-fluorophenyl)methyl]-2-phenylpyrimidin-4-yl]piperazin-1-yl]-3-prop-2-enoxypropan-2-ol?
The canonical SMILES for (2S)-1-[4-[6-ethyl-5-[(2-fluorophenyl)methyl]-2-phenylpyrimidin-4-yl]piperazin-1-yl]-3-prop-2-enoxypropan-2-ol is C=CCOC[C@@H](O)CN1CCN(c2nc(-c3ccccc3)nc(CC)c2Cc2ccccc2F)CC1.
What is the InChIKey of (2S)-1-[4-[6-ethyl-5-[(2-fluorophenyl)methyl]-2-phenylpyrimidin-4-yl]piperazin-1-yl]-3-prop-2-enoxypropan-2-ol?
The InChIKey is UWMDKYHKEVPXLY-DEOSSOPVSA-N. The full InChI is InChI=1S/C29H35FN4O2/c1-3-18-36-21-24(35)20-33-14-16-34(17-15-33)29-25(19-23-12-8-9-13-26(23)30)27(4-2)31-28(32-29)22-10-6-5-7-11-22/h3,5-13,24,35H,1,4,14-21H2,2H3/t24-/m0/s1.
What are the key properties of (2S)-1-[4-[6-ethyl-5-[(2-fluorophenyl)methyl]-2-phenylpyrimidin-4-yl]piperazin-1-yl]-3-prop-2-enoxypropan-2-ol?
(2S)-1-[4-[6-ethyl-5-[(2-fluorophenyl)methyl]-2-phenylpyrimidin-4-yl]piperazin-1-yl]-3-prop-2-enoxypropan-2-ol has a molecular weight of 490.62 g/mol, XLogP of 4.12, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[4-[6-ethyl-5-[(2-fluorophenyl)methyl]-2-phenylpyrimidin-4-yl]piperazin-1-yl]-3-prop-2-enoxypropan-2-ol is sourced from PubChem (CID 93226428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).