(6S)-2-amino-6-[2-chloro-3-[(4-fluorophenyl)methyl]phenyl]-6-methyl-3-[(3S)-oxan-3-yl]-5H-pyrimidin-4-one

C23H25ClFN3O2 — CID 167534498

IUPAC(6S)-2-amino-6-[2-chloro-3-[(4-fluorophenyl)methyl]phenyl]-6-methyl-3-[(3S)-oxan-3-yl]-5H-pyrimidin-4-one
SMILESC[C@@]1(c2cccc(Cc3ccc(F)cc3)c2Cl)CC(=O)N([C@H]2CCCOC2)C(N)=N1
InChIInChI=1S/C23H25ClFN3O2/c1-23(13-20(29)28(22(26)27-23)18-5-3-11-30-14-18)19-6-2-4-16(21(19)24)12-15-7-9-17(25)10-8-15/h2,4,6-10,18H,3,5,11-14H2,1H3,(H2,26,27)/t18-,23-/m0/s1
InChIKeyAJYCCXILIJMZNL-MBSDFSHPSA-N
MW429.92 g/mol
LogP4.01
Rot. Bonds4

About (6S)-2-amino-6-[2-chloro-3-[(4-fluorophenyl)methyl]phenyl]-6-methyl-3-[(3S)-oxan-3-yl]-5H-pyrimidin-4-one

(6S)-2-amino-6-[2-chloro-3-[(4-fluorophenyl)methyl]phenyl]-6-methyl-3-[(3S)-oxan-3-yl]-5H-pyrimidin-4-one (PubChem CID 167534498) has the molecular formula C23H25ClFN3O2 and a molecular weight of 429.92 g/mol. Its IUPAC name is (6S)-2-amino-6-[2-chloro-3-[(4-fluorophenyl)methyl]phenyl]-6-methyl-3-[(3S)-oxan-3-yl]-5H-pyrimidin-4-one.

Molecular Properties

Compound Name(6S)-2-amino-6-[2-chloro-3-[(4-fluorophenyl)methyl]phenyl]-6-methyl-3-[(3S)-oxan-3-yl]-5H-pyrimidin-4-one
PubChem CID167534498
Molecular FormulaC23H25ClFN3O2
Molecular Weight429.92 g/mol
Exact Mass429.16
IUPAC Name(6S)-2-amino-6-[2-chloro-3-[(4-fluorophenyl)methyl]phenyl]-6-methyl-3-[(3S)-oxan-3-yl]-5H-pyrimidin-4-one
SMILESC[C@@]1(c2cccc(Cc3ccc(F)cc3)c2Cl)CC(=O)N([C@H]2CCCOC2)C(N)=N1
InChIInChI=1S/C23H25ClFN3O2/c1-23(13-20(29)28(22(26)27-23)18-5-3-11-30-14-18)19-6-2-4-16(21(19)24)12-15-7-9-17(25)10-8-15/h2,4,6-10,18H,3,5,11-14H2,1H3,(H2,26,27)/t18-,23-/m0/s1
InChIKeyAJYCCXILIJMZNL-MBSDFSHPSA-N
XLogP4.01
TPSA67.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.92
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (6S)-2-amino-6-[2-chloro-3-[(4-fluorophenyl)methyl]phenyl]-6-methyl-3-[(3S)-oxan-3-yl]-5H-pyrimidin-4-one?
The IUPAC name of (6S)-2-amino-6-[2-chloro-3-[(4-fluorophenyl)methyl]phenyl]-6-methyl-3-[(3S)-oxan-3-yl]-5H-pyrimidin-4-one (CID 167534498) is (6S)-2-amino-6-[2-chloro-3-[(4-fluorophenyl)methyl]phenyl]-6-methyl-3-[(3S)-oxan-3-yl]-5H-pyrimidin-4-one.
What is the SMILES notation for (6S)-2-amino-6-[2-chloro-3-[(4-fluorophenyl)methyl]phenyl]-6-methyl-3-[(3S)-oxan-3-yl]-5H-pyrimidin-4-one?
The canonical SMILES for (6S)-2-amino-6-[2-chloro-3-[(4-fluorophenyl)methyl]phenyl]-6-methyl-3-[(3S)-oxan-3-yl]-5H-pyrimidin-4-one is C[C@@]1(c2cccc(Cc3ccc(F)cc3)c2Cl)CC(=O)N([C@H]2CCCOC2)C(N)=N1.
What is the InChIKey of (6S)-2-amino-6-[2-chloro-3-[(4-fluorophenyl)methyl]phenyl]-6-methyl-3-[(3S)-oxan-3-yl]-5H-pyrimidin-4-one?
The InChIKey is AJYCCXILIJMZNL-MBSDFSHPSA-N. The full InChI is InChI=1S/C23H25ClFN3O2/c1-23(13-20(29)28(22(26)27-23)18-5-3-11-30-14-18)19-6-2-4-16(21(19)24)12-15-7-9-17(25)10-8-15/h2,4,6-10,18H,3,5,11-14H2,1H3,(H2,26,27)/t18-,23-/m0/s1.
What are the key properties of (6S)-2-amino-6-[2-chloro-3-[(4-fluorophenyl)methyl]phenyl]-6-methyl-3-[(3S)-oxan-3-yl]-5H-pyrimidin-4-one?
(6S)-2-amino-6-[2-chloro-3-[(4-fluorophenyl)methyl]phenyl]-6-methyl-3-[(3S)-oxan-3-yl]-5H-pyrimidin-4-one has a molecular weight of 429.92 g/mol, XLogP of 4.01, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-2-amino-6-[2-chloro-3-[(4-fluorophenyl)methyl]phenyl]-6-methyl-3-[(3S)-oxan-3-yl]-5H-pyrimidin-4-one is sourced from PubChem (CID 167534498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).