2-amino-3-[1-[3-fluoro-5-[[1-(3-fluorophenyl)ethylamino]-hydroxymethyl]phenyl]ethyl]-6-methyl-6-propan-2-yl-5H-pyrimidin-4-one

C25H32F2N4O2 — CID 123197341

IUPAC2-amino-3-[1-[3-fluoro-5-[[1-(3-fluorophenyl)ethylamino]-hydroxymethyl]phenyl]ethyl]-6-methyl-6-propan-2-yl-5H-pyrimidin-4-one
SMILESCC(NC(O)c1cc(F)cc(C(C)N2C(=O)CC(C)(C(C)C)N=C2N)c1)c1cccc(F)c1
InChIInChI=1S/C25H32F2N4O2/c1-14(2)25(5)13-22(32)31(24(28)30-25)16(4)18-9-19(12-21(27)11-18)23(33)29-15(3)17-7-6-8-20(26)10-17/h6-12,14-16,23,29,33H,13H2,1-5H3,(H2,28,30)
InChIKeyPWDUKGMCNLUKAR-UHFFFAOYSA-N
MW458.55 g/mol
LogP4.33
Rot. Bonds7

About 2-amino-3-[1-[3-fluoro-5-[[1-(3-fluorophenyl)ethylamino]-hydroxymethyl]phenyl]ethyl]-6-methyl-6-propan-2-yl-5H-pyrimidin-4-one

2-amino-3-[1-[3-fluoro-5-[[1-(3-fluorophenyl)ethylamino]-hydroxymethyl]phenyl]ethyl]-6-methyl-6-propan-2-yl-5H-pyrimidin-4-one (PubChem CID 123197341) has the molecular formula C25H32F2N4O2 and a molecular weight of 458.55 g/mol. Its IUPAC name is 2-amino-3-[1-[3-fluoro-5-[[1-(3-fluorophenyl)ethylamino]-hydroxymethyl]phenyl]ethyl]-6-methyl-6-propan-2-yl-5H-pyrimidin-4-one.

Molecular Properties

Compound Name2-amino-3-[1-[3-fluoro-5-[[1-(3-fluorophenyl)ethylamino]-hydroxymethyl]phenyl]ethyl]-6-methyl-6-propan-2-yl-5H-pyrimidin-4-one
PubChem CID123197341
Molecular FormulaC25H32F2N4O2
Molecular Weight458.55 g/mol
Exact Mass458.25
IUPAC Name2-amino-3-[1-[3-fluoro-5-[[1-(3-fluorophenyl)ethylamino]-hydroxymethyl]phenyl]ethyl]-6-methyl-6-propan-2-yl-5H-pyrimidin-4-one
SMILESCC(NC(O)c1cc(F)cc(C(C)N2C(=O)CC(C)(C(C)C)N=C2N)c1)c1cccc(F)c1
InChIInChI=1S/C25H32F2N4O2/c1-14(2)25(5)13-22(32)31(24(28)30-25)16(4)18-9-19(12-21(27)11-18)23(33)29-15(3)17-7-6-8-20(26)10-17/h6-12,14-16,23,29,33H,13H2,1-5H3,(H2,28,30)
InChIKeyPWDUKGMCNLUKAR-UHFFFAOYSA-N
XLogP4.33
TPSA90.95 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.55
LogP ≤ 54.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

(6S)-2-amino-6-methyl-3-[(1R)-1-(3-methylphenyl)ethyl]-6-propan-2-yl-5H-pyrimidin-4-one
CID 145355342
2-[1-(3-fluorophenyl)ethylamino]propanamide
CID 43400981
ethane;N-[1-(3-fluorophenyl)ethyl]propan-2-amine
CID 170709234
5-[(2-amino-4-methyl-6-oxo-4-propan-2-yl-5H-pyrimidin-1-yl)methyl]-N-[(3-fluorophenyl)methyl]-2,4-dimethylcyclohexa-1,5-diene-1-carboxamide
CID 123879261
1-(4-fluorophenyl)-N-[(1S)-1-(3-fluorophenyl)ethyl]ethanamine
CID 81364880
methyl 3-[[(1S)-1-(3-fluorophenyl)ethyl]amino]-2-methylbutanoate
CID 81365512
(1R)-N-[1-(3-fluorophenyl)ethyl]-1-pyridin-4-ylethanamine
CID 81405407
4-[1-[1-(3-fluorophenyl)ethylamino]ethyl]phenol
CID 43205919
3-[(4-fluorophenyl)-[[(1R)-1-(3-fluorophenyl)ethyl]amino]methyl]aniline
CID 70189793
3-[(4-fluorophenyl)-[1-(3-fluorophenyl)ethylamino]methyl]aniline
CID 18334236
2-[[(1R)-1-(3-fluorophenyl)ethyl]amino]butanamide
CID 81365724
1-amino-N-[(1R)-1-(3-fluorophenyl)ethyl]cyclopropane-1-carboxamide
CID 81366451

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-[1-[3-fluoro-5-[[1-(3-fluorophenyl)ethylamino]-hydroxymethyl]phenyl]ethyl]-6-methyl-6-propan-2-yl-5H-pyrimidin-4-one?
The IUPAC name of 2-amino-3-[1-[3-fluoro-5-[[1-(3-fluorophenyl)ethylamino]-hydroxymethyl]phenyl]ethyl]-6-methyl-6-propan-2-yl-5H-pyrimidin-4-one (CID 123197341) is 2-amino-3-[1-[3-fluoro-5-[[1-(3-fluorophenyl)ethylamino]-hydroxymethyl]phenyl]ethyl]-6-methyl-6-propan-2-yl-5H-pyrimidin-4-one.
What is the SMILES notation for 2-amino-3-[1-[3-fluoro-5-[[1-(3-fluorophenyl)ethylamino]-hydroxymethyl]phenyl]ethyl]-6-methyl-6-propan-2-yl-5H-pyrimidin-4-one?
The canonical SMILES for 2-amino-3-[1-[3-fluoro-5-[[1-(3-fluorophenyl)ethylamino]-hydroxymethyl]phenyl]ethyl]-6-methyl-6-propan-2-yl-5H-pyrimidin-4-one is CC(NC(O)c1cc(F)cc(C(C)N2C(=O)CC(C)(C(C)C)N=C2N)c1)c1cccc(F)c1.
What is the InChIKey of 2-amino-3-[1-[3-fluoro-5-[[1-(3-fluorophenyl)ethylamino]-hydroxymethyl]phenyl]ethyl]-6-methyl-6-propan-2-yl-5H-pyrimidin-4-one?
The InChIKey is PWDUKGMCNLUKAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32F2N4O2/c1-14(2)25(5)13-22(32)31(24(28)30-25)16(4)18-9-19(12-21(27)11-18)23(33)29-15(3)17-7-6-8-20(26)10-17/h6-12,14-16,23,29,33H,13H2,1-5H3,(H2,28,30).
What are the key properties of 2-amino-3-[1-[3-fluoro-5-[[1-(3-fluorophenyl)ethylamino]-hydroxymethyl]phenyl]ethyl]-6-methyl-6-propan-2-yl-5H-pyrimidin-4-one?
2-amino-3-[1-[3-fluoro-5-[[1-(3-fluorophenyl)ethylamino]-hydroxymethyl]phenyl]ethyl]-6-methyl-6-propan-2-yl-5H-pyrimidin-4-one has a molecular weight of 458.55 g/mol, XLogP of 4.33, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-[1-[3-fluoro-5-[[1-(3-fluorophenyl)ethylamino]-hydroxymethyl]phenyl]ethyl]-6-methyl-6-propan-2-yl-5H-pyrimidin-4-one is sourced from PubChem (CID 123197341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).