2-[[(2S)-2-amino-3-phenylpropyl]amino]-5-[3,5-bis(trifluoromethyl)phenyl]-3-methyl-6-pyridin-4-ylpyrimidin-4-one

C27H23F6N5O — CID 22091799

IUPAC2-[[(2S)-2-amino-3-phenylpropyl]amino]-5-[3,5-bis(trifluoromethyl)phenyl]-3-methyl-6-pyridin-4-ylpyrimidin-4-one
SMILESCn1c(NC[C@@H](N)Cc2ccccc2)nc(-c2ccncc2)c(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c1=O
InChIInChI=1S/C27H23F6N5O/c1-38-24(39)22(18-12-19(26(28,29)30)14-20(13-18)27(31,32)33)23(17-7-9-35-10-8-17)37-25(38)36-15-21(34)11-16-5-3-2-4-6-16/h2-10,12-14,21H,11,15,34H2,1H3,(H,36,37)/t21-/m0/s1
InChIKeyDBZJDRUHWWCROF-NRFANRHFSA-N
MW547.50 g/mol
LogP5.53
Rot. Bonds7

About 2-[[(2S)-2-amino-3-phenylpropyl]amino]-5-[3,5-bis(trifluoromethyl)phenyl]-3-methyl-6-pyridin-4-ylpyrimidin-4-one

2-[[(2S)-2-amino-3-phenylpropyl]amino]-5-[3,5-bis(trifluoromethyl)phenyl]-3-methyl-6-pyridin-4-ylpyrimidin-4-one (PubChem CID 22091799) has the molecular formula C27H23F6N5O and a molecular weight of 547.50 g/mol. Its IUPAC name is 2-[[(2S)-2-amino-3-phenylpropyl]amino]-5-[3,5-bis(trifluoromethyl)phenyl]-3-methyl-6-pyridin-4-ylpyrimidin-4-one.

Molecular Properties

Compound Name2-[[(2S)-2-amino-3-phenylpropyl]amino]-5-[3,5-bis(trifluoromethyl)phenyl]-3-methyl-6-pyridin-4-ylpyrimidin-4-one
PubChem CID22091799
Molecular FormulaC27H23F6N5O
Molecular Weight547.50 g/mol
Exact Mass547.18
IUPAC Name2-[[(2S)-2-amino-3-phenylpropyl]amino]-5-[3,5-bis(trifluoromethyl)phenyl]-3-methyl-6-pyridin-4-ylpyrimidin-4-one
SMILESCn1c(NC[C@@H](N)Cc2ccccc2)nc(-c2ccncc2)c(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c1=O
InChIInChI=1S/C27H23F6N5O/c1-38-24(39)22(18-12-19(26(28,29)30)14-20(13-18)27(31,32)33)23(17-7-9-35-10-8-17)37-25(38)36-15-21(34)11-16-5-3-2-4-6-16/h2-10,12-14,21H,11,15,34H2,1H3,(H,36,37)/t21-/m0/s1
InChIKeyDBZJDRUHWWCROF-NRFANRHFSA-N
XLogP5.53
TPSA85.83 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.50
LogP ≤ 55.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[(2S)-2-amino-3-phenylpropyl]amino]-5-[3,5-bis(trifluoromethyl)phenyl]-3-methyl-6-pyridin-4-ylpyrimidin-4-one?
The IUPAC name of 2-[[(2S)-2-amino-3-phenylpropyl]amino]-5-[3,5-bis(trifluoromethyl)phenyl]-3-methyl-6-pyridin-4-ylpyrimidin-4-one (CID 22091799) is 2-[[(2S)-2-amino-3-phenylpropyl]amino]-5-[3,5-bis(trifluoromethyl)phenyl]-3-methyl-6-pyridin-4-ylpyrimidin-4-one.
What is the SMILES notation for 2-[[(2S)-2-amino-3-phenylpropyl]amino]-5-[3,5-bis(trifluoromethyl)phenyl]-3-methyl-6-pyridin-4-ylpyrimidin-4-one?
The canonical SMILES for 2-[[(2S)-2-amino-3-phenylpropyl]amino]-5-[3,5-bis(trifluoromethyl)phenyl]-3-methyl-6-pyridin-4-ylpyrimidin-4-one is Cn1c(NC[C@@H](N)Cc2ccccc2)nc(-c2ccncc2)c(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c1=O.
What is the InChIKey of 2-[[(2S)-2-amino-3-phenylpropyl]amino]-5-[3,5-bis(trifluoromethyl)phenyl]-3-methyl-6-pyridin-4-ylpyrimidin-4-one?
The InChIKey is DBZJDRUHWWCROF-NRFANRHFSA-N. The full InChI is InChI=1S/C27H23F6N5O/c1-38-24(39)22(18-12-19(26(28,29)30)14-20(13-18)27(31,32)33)23(17-7-9-35-10-8-17)37-25(38)36-15-21(34)11-16-5-3-2-4-6-16/h2-10,12-14,21H,11,15,34H2,1H3,(H,36,37)/t21-/m0/s1.
What are the key properties of 2-[[(2S)-2-amino-3-phenylpropyl]amino]-5-[3,5-bis(trifluoromethyl)phenyl]-3-methyl-6-pyridin-4-ylpyrimidin-4-one?
2-[[(2S)-2-amino-3-phenylpropyl]amino]-5-[3,5-bis(trifluoromethyl)phenyl]-3-methyl-6-pyridin-4-ylpyrimidin-4-one has a molecular weight of 547.50 g/mol, XLogP of 5.53, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2S)-2-amino-3-phenylpropyl]amino]-5-[3,5-bis(trifluoromethyl)phenyl]-3-methyl-6-pyridin-4-ylpyrimidin-4-one is sourced from PubChem (CID 22091799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).