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

C27H23F6N5O — CID 18767886

IUPAC2-[(2-amino-3-phenylpropyl)amino]-5-[3,5-bis(trifluoromethyl)phenyl]-3-methyl-6-pyridin-4-ylpyrimidin-4-one
SMILESCn1c(NCC(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)
InChIKeyDBZJDRUHWWCROF-UHFFFAOYSA-N
MW547.50 g/mol
LogP5.53
Rot. Bonds7

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

2-[(2-amino-3-phenylpropyl)amino]-5-[3,5-bis(trifluoromethyl)phenyl]-3-methyl-6-pyridin-4-ylpyrimidin-4-one (PubChem CID 18767886) has the molecular formula C27H23F6N5O and a molecular weight of 547.50 g/mol. Its IUPAC name is 2-[(2-amino-3-phenylpropyl)amino]-5-[3,5-bis(trifluoromethyl)phenyl]-3-methyl-6-pyridin-4-ylpyrimidin-4-one.

Molecular Properties

Compound Name2-[(2-amino-3-phenylpropyl)amino]-5-[3,5-bis(trifluoromethyl)phenyl]-3-methyl-6-pyridin-4-ylpyrimidin-4-one
PubChem CID18767886
Molecular FormulaC27H23F6N5O
Molecular Weight547.50 g/mol
Exact Mass547.18
IUPAC Name2-[(2-amino-3-phenylpropyl)amino]-5-[3,5-bis(trifluoromethyl)phenyl]-3-methyl-6-pyridin-4-ylpyrimidin-4-one
SMILESCn1c(NCC(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)
InChIKeyDBZJDRUHWWCROF-UHFFFAOYSA-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-[(2-amino-3-phenylpropyl)amino]-5-[3,5-bis(trifluoromethyl)phenyl]-3-methyl-6-pyridin-4-ylpyrimidin-4-one?
The IUPAC name of 2-[(2-amino-3-phenylpropyl)amino]-5-[3,5-bis(trifluoromethyl)phenyl]-3-methyl-6-pyridin-4-ylpyrimidin-4-one (CID 18767886) is 2-[(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-[(2-amino-3-phenylpropyl)amino]-5-[3,5-bis(trifluoromethyl)phenyl]-3-methyl-6-pyridin-4-ylpyrimidin-4-one?
The canonical SMILES for 2-[(2-amino-3-phenylpropyl)amino]-5-[3,5-bis(trifluoromethyl)phenyl]-3-methyl-6-pyridin-4-ylpyrimidin-4-one is Cn1c(NCC(N)Cc2ccccc2)nc(-c2ccncc2)c(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c1=O.
What is the InChIKey of 2-[(2-amino-3-phenylpropyl)amino]-5-[3,5-bis(trifluoromethyl)phenyl]-3-methyl-6-pyridin-4-ylpyrimidin-4-one?
The InChIKey is DBZJDRUHWWCROF-UHFFFAOYSA-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).
What are the key properties of 2-[(2-amino-3-phenylpropyl)amino]-5-[3,5-bis(trifluoromethyl)phenyl]-3-methyl-6-pyridin-4-ylpyrimidin-4-one?
2-[(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-[(2-amino-3-phenylpropyl)amino]-5-[3,5-bis(trifluoromethyl)phenyl]-3-methyl-6-pyridin-4-ylpyrimidin-4-one is sourced from PubChem (CID 18767886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).