2-[2-[[4-[[4-(1,1-difluoroethyl)benzoyl]amino]phenyl]methyl]-4,6-bis(dimethylamino)pyrimidin-5-yl]acetic acid

C26H29F2N5O3 — CID 76769391

IUPAC2-[2-[[4-[[4-(1,1-difluoroethyl)benzoyl]amino]phenyl]methyl]-4,6-bis(dimethylamino)pyrimidin-5-yl]acetic acid
SMILESCN(C)c1nc(Cc2ccc(NC(=O)c3ccc(C(C)(F)F)cc3)cc2)nc(N(C)C)c1CC(=O)O
InChIInChI=1S/C26H29F2N5O3/c1-26(27,28)18-10-8-17(9-11-18)25(36)29-19-12-6-16(7-13-19)14-21-30-23(32(2)3)20(15-22(34)35)24(31-21)33(4)5/h6-13H,14-15H2,1-5H3,(H,29,36)(H,34,35)
InChIKeyHFABEADVLPRSSH-UHFFFAOYSA-N
MW497.55 g/mol
LogP4.19
Rot. Bonds9

About 2-[2-[[4-[[4-(1,1-difluoroethyl)benzoyl]amino]phenyl]methyl]-4,6-bis(dimethylamino)pyrimidin-5-yl]acetic acid

2-[2-[[4-[[4-(1,1-difluoroethyl)benzoyl]amino]phenyl]methyl]-4,6-bis(dimethylamino)pyrimidin-5-yl]acetic acid (PubChem CID 76769391) has the molecular formula C26H29F2N5O3 and a molecular weight of 497.55 g/mol. Its IUPAC name is 2-[2-[[4-[[4-(1,1-difluoroethyl)benzoyl]amino]phenyl]methyl]-4,6-bis(dimethylamino)pyrimidin-5-yl]acetic acid.

Molecular Properties

Compound Name2-[2-[[4-[[4-(1,1-difluoroethyl)benzoyl]amino]phenyl]methyl]-4,6-bis(dimethylamino)pyrimidin-5-yl]acetic acid
PubChem CID76769391
Molecular FormulaC26H29F2N5O3
Molecular Weight497.55 g/mol
Exact Mass497.22
IUPAC Name2-[2-[[4-[[4-(1,1-difluoroethyl)benzoyl]amino]phenyl]methyl]-4,6-bis(dimethylamino)pyrimidin-5-yl]acetic acid
SMILESCN(C)c1nc(Cc2ccc(NC(=O)c3ccc(C(C)(F)F)cc3)cc2)nc(N(C)C)c1CC(=O)O
InChIInChI=1S/C26H29F2N5O3/c1-26(27,28)18-10-8-17(9-11-18)25(36)29-19-12-6-16(7-13-19)14-21-30-23(32(2)3)20(15-22(34)35)24(31-21)33(4)5/h6-13H,14-15H2,1-5H3,(H,29,36)(H,34,35)
InChIKeyHFABEADVLPRSSH-UHFFFAOYSA-N
XLogP4.19
TPSA98.66 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.55
LogP ≤ 54.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[[4-[[4-(1,1-difluoroethyl)benzoyl]amino]phenyl]methyl]-4,6-bis(dimethylamino)pyrimidin-5-yl]acetic acid?
The IUPAC name of 2-[2-[[4-[[4-(1,1-difluoroethyl)benzoyl]amino]phenyl]methyl]-4,6-bis(dimethylamino)pyrimidin-5-yl]acetic acid (CID 76769391) is 2-[2-[[4-[[4-(1,1-difluoroethyl)benzoyl]amino]phenyl]methyl]-4,6-bis(dimethylamino)pyrimidin-5-yl]acetic acid.
What is the SMILES notation for 2-[2-[[4-[[4-(1,1-difluoroethyl)benzoyl]amino]phenyl]methyl]-4,6-bis(dimethylamino)pyrimidin-5-yl]acetic acid?
The canonical SMILES for 2-[2-[[4-[[4-(1,1-difluoroethyl)benzoyl]amino]phenyl]methyl]-4,6-bis(dimethylamino)pyrimidin-5-yl]acetic acid is CN(C)c1nc(Cc2ccc(NC(=O)c3ccc(C(C)(F)F)cc3)cc2)nc(N(C)C)c1CC(=O)O.
What is the InChIKey of 2-[2-[[4-[[4-(1,1-difluoroethyl)benzoyl]amino]phenyl]methyl]-4,6-bis(dimethylamino)pyrimidin-5-yl]acetic acid?
The InChIKey is HFABEADVLPRSSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29F2N5O3/c1-26(27,28)18-10-8-17(9-11-18)25(36)29-19-12-6-16(7-13-19)14-21-30-23(32(2)3)20(15-22(34)35)24(31-21)33(4)5/h6-13H,14-15H2,1-5H3,(H,29,36)(H,34,35).
What are the key properties of 2-[2-[[4-[[4-(1,1-difluoroethyl)benzoyl]amino]phenyl]methyl]-4,6-bis(dimethylamino)pyrimidin-5-yl]acetic acid?
2-[2-[[4-[[4-(1,1-difluoroethyl)benzoyl]amino]phenyl]methyl]-4,6-bis(dimethylamino)pyrimidin-5-yl]acetic acid has a molecular weight of 497.55 g/mol, XLogP of 4.19, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[4-[[4-(1,1-difluoroethyl)benzoyl]amino]phenyl]methyl]-4,6-bis(dimethylamino)pyrimidin-5-yl]acetic acid is sourced from PubChem (CID 76769391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).