(5R,6S)-2-amino-6-(4-fluoro-3-pentylphenyl)-3,6-dimethyl-5-[4-(trifluoromethyl)phenyl]-4,5-dihydropyrimidin-4-ol

C24H29F4N3O — CID 163784921

IUPAC(5R,6S)-2-amino-6-(4-fluoro-3-pentylphenyl)-3,6-dimethyl-5-[4-(trifluoromethyl)phenyl]-4,5-dihydropyrimidin-4-ol
SMILESCCCCCc1cc([C@@]2(C)N=C(N)N(C)C(O)[C@@H]2c2ccc(C(F)(F)F)cc2)ccc1F
InChIInChI=1S/C24H29F4N3O/c1-4-5-6-7-16-14-18(12-13-19(16)25)23(2)20(21(32)31(3)22(29)30-23)15-8-10-17(11-9-15)24(26,27)28/h8-14,20-21,32H,4-7H2,1-3H3,(H2,29,30)/t20-,21?,23+/m0/s1
InChIKeyMRSCYHORRDQPPM-AXUWQRLWSA-N
MW451.51 g/mol
LogP5.15
Rot. Bonds6

About (5R,6S)-2-amino-6-(4-fluoro-3-pentylphenyl)-3,6-dimethyl-5-[4-(trifluoromethyl)phenyl]-4,5-dihydropyrimidin-4-ol

(5R,6S)-2-amino-6-(4-fluoro-3-pentylphenyl)-3,6-dimethyl-5-[4-(trifluoromethyl)phenyl]-4,5-dihydropyrimidin-4-ol (PubChem CID 163784921) has the molecular formula C24H29F4N3O and a molecular weight of 451.51 g/mol. Its IUPAC name is (5R,6S)-2-amino-6-(4-fluoro-3-pentylphenyl)-3,6-dimethyl-5-[4-(trifluoromethyl)phenyl]-4,5-dihydropyrimidin-4-ol.

Molecular Properties

Compound Name(5R,6S)-2-amino-6-(4-fluoro-3-pentylphenyl)-3,6-dimethyl-5-[4-(trifluoromethyl)phenyl]-4,5-dihydropyrimidin-4-ol
PubChem CID163784921
Molecular FormulaC24H29F4N3O
Molecular Weight451.51 g/mol
Exact Mass451.22
IUPAC Name(5R,6S)-2-amino-6-(4-fluoro-3-pentylphenyl)-3,6-dimethyl-5-[4-(trifluoromethyl)phenyl]-4,5-dihydropyrimidin-4-ol
SMILESCCCCCc1cc([C@@]2(C)N=C(N)N(C)C(O)[C@@H]2c2ccc(C(F)(F)F)cc2)ccc1F
InChIInChI=1S/C24H29F4N3O/c1-4-5-6-7-16-14-18(12-13-19(16)25)23(2)20(21(32)31(3)22(29)30-23)15-8-10-17(11-9-15)24(26,27)28/h8-14,20-21,32H,4-7H2,1-3H3,(H2,29,30)/t20-,21?,23+/m0/s1
InChIKeyMRSCYHORRDQPPM-AXUWQRLWSA-N
XLogP5.15
TPSA61.85 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.51
LogP ≤ 55.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (5R,6S)-2-amino-6-(4-fluoro-3-pentylphenyl)-3,6-dimethyl-5-[4-(trifluoromethyl)phenyl]-4,5-dihydropyrimidin-4-ol?
The IUPAC name of (5R,6S)-2-amino-6-(4-fluoro-3-pentylphenyl)-3,6-dimethyl-5-[4-(trifluoromethyl)phenyl]-4,5-dihydropyrimidin-4-ol (CID 163784921) is (5R,6S)-2-amino-6-(4-fluoro-3-pentylphenyl)-3,6-dimethyl-5-[4-(trifluoromethyl)phenyl]-4,5-dihydropyrimidin-4-ol.
What is the SMILES notation for (5R,6S)-2-amino-6-(4-fluoro-3-pentylphenyl)-3,6-dimethyl-5-[4-(trifluoromethyl)phenyl]-4,5-dihydropyrimidin-4-ol?
The canonical SMILES for (5R,6S)-2-amino-6-(4-fluoro-3-pentylphenyl)-3,6-dimethyl-5-[4-(trifluoromethyl)phenyl]-4,5-dihydropyrimidin-4-ol is CCCCCc1cc([C@@]2(C)N=C(N)N(C)C(O)[C@@H]2c2ccc(C(F)(F)F)cc2)ccc1F.
What is the InChIKey of (5R,6S)-2-amino-6-(4-fluoro-3-pentylphenyl)-3,6-dimethyl-5-[4-(trifluoromethyl)phenyl]-4,5-dihydropyrimidin-4-ol?
The InChIKey is MRSCYHORRDQPPM-AXUWQRLWSA-N. The full InChI is InChI=1S/C24H29F4N3O/c1-4-5-6-7-16-14-18(12-13-19(16)25)23(2)20(21(32)31(3)22(29)30-23)15-8-10-17(11-9-15)24(26,27)28/h8-14,20-21,32H,4-7H2,1-3H3,(H2,29,30)/t20-,21?,23+/m0/s1.
What are the key properties of (5R,6S)-2-amino-6-(4-fluoro-3-pentylphenyl)-3,6-dimethyl-5-[4-(trifluoromethyl)phenyl]-4,5-dihydropyrimidin-4-ol?
(5R,6S)-2-amino-6-(4-fluoro-3-pentylphenyl)-3,6-dimethyl-5-[4-(trifluoromethyl)phenyl]-4,5-dihydropyrimidin-4-ol has a molecular weight of 451.51 g/mol, XLogP of 5.15, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,6S)-2-amino-6-(4-fluoro-3-pentylphenyl)-3,6-dimethyl-5-[4-(trifluoromethyl)phenyl]-4,5-dihydropyrimidin-4-ol is sourced from PubChem (CID 163784921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).