1-[(3,4-difluorophenyl)methyl]-N-[3-[4-(dimethylamino)quinolin-6-yl]prop-2-ynyl]-6-oxopyrimidine-5-carboxamide

C26H21F2N5O2 — CID 67476230

IUPAC1-[(3,4-difluorophenyl)methyl]-N-[3-[4-(dimethylamino)quinolin-6-yl]prop-2-ynyl]-6-oxopyrimidine-5-carboxamide
SMILESCN(C)c1ccnc2ccc(C#CCNC(=O)c3cncn(Cc4ccc(F)c(F)c4)c3=O)cc12
InChIInChI=1S/C26H21F2N5O2/c1-32(2)24-9-11-30-23-8-6-17(12-19(23)24)4-3-10-31-25(34)20-14-29-16-33(26(20)35)15-18-5-7-21(27)22(28)13-18/h5-9,11-14,16H,10,15H2,1-2H3,(H,31,34)
InChIKeyJGGGPDSTHRETIU-UHFFFAOYSA-N
MW473.48 g/mol
LogP2.97
Rot. Bonds5

About 1-[(3,4-difluorophenyl)methyl]-N-[3-[4-(dimethylamino)quinolin-6-yl]prop-2-ynyl]-6-oxopyrimidine-5-carboxamide

1-[(3,4-difluorophenyl)methyl]-N-[3-[4-(dimethylamino)quinolin-6-yl]prop-2-ynyl]-6-oxopyrimidine-5-carboxamide (PubChem CID 67476230) has the molecular formula C26H21F2N5O2 and a molecular weight of 473.48 g/mol. Its IUPAC name is 1-[(3,4-difluorophenyl)methyl]-N-[3-[4-(dimethylamino)quinolin-6-yl]prop-2-ynyl]-6-oxopyrimidine-5-carboxamide.

Molecular Properties

Compound Name1-[(3,4-difluorophenyl)methyl]-N-[3-[4-(dimethylamino)quinolin-6-yl]prop-2-ynyl]-6-oxopyrimidine-5-carboxamide
PubChem CID67476230
Molecular FormulaC26H21F2N5O2
Molecular Weight473.48 g/mol
Exact Mass473.17
IUPAC Name1-[(3,4-difluorophenyl)methyl]-N-[3-[4-(dimethylamino)quinolin-6-yl]prop-2-ynyl]-6-oxopyrimidine-5-carboxamide
SMILESCN(C)c1ccnc2ccc(C#CCNC(=O)c3cncn(Cc4ccc(F)c(F)c4)c3=O)cc12
InChIInChI=1S/C26H21F2N5O2/c1-32(2)24-9-11-30-23-8-6-17(12-19(23)24)4-3-10-31-25(34)20-14-29-16-33(26(20)35)15-18-5-7-21(27)22(28)13-18/h5-9,11-14,16H,10,15H2,1-2H3,(H,31,34)
InChIKeyJGGGPDSTHRETIU-UHFFFAOYSA-N
XLogP2.97
TPSA80.12 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.48
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(3,4-difluorophenyl)methyl]-N-[3-[4-(dimethylamino)quinolin-6-yl]prop-2-ynyl]-6-oxopyrimidine-5-carboxamide?
The IUPAC name of 1-[(3,4-difluorophenyl)methyl]-N-[3-[4-(dimethylamino)quinolin-6-yl]prop-2-ynyl]-6-oxopyrimidine-5-carboxamide (CID 67476230) is 1-[(3,4-difluorophenyl)methyl]-N-[3-[4-(dimethylamino)quinolin-6-yl]prop-2-ynyl]-6-oxopyrimidine-5-carboxamide.
What is the SMILES notation for 1-[(3,4-difluorophenyl)methyl]-N-[3-[4-(dimethylamino)quinolin-6-yl]prop-2-ynyl]-6-oxopyrimidine-5-carboxamide?
The canonical SMILES for 1-[(3,4-difluorophenyl)methyl]-N-[3-[4-(dimethylamino)quinolin-6-yl]prop-2-ynyl]-6-oxopyrimidine-5-carboxamide is CN(C)c1ccnc2ccc(C#CCNC(=O)c3cncn(Cc4ccc(F)c(F)c4)c3=O)cc12.
What is the InChIKey of 1-[(3,4-difluorophenyl)methyl]-N-[3-[4-(dimethylamino)quinolin-6-yl]prop-2-ynyl]-6-oxopyrimidine-5-carboxamide?
The InChIKey is JGGGPDSTHRETIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21F2N5O2/c1-32(2)24-9-11-30-23-8-6-17(12-19(23)24)4-3-10-31-25(34)20-14-29-16-33(26(20)35)15-18-5-7-21(27)22(28)13-18/h5-9,11-14,16H,10,15H2,1-2H3,(H,31,34).
What are the key properties of 1-[(3,4-difluorophenyl)methyl]-N-[3-[4-(dimethylamino)quinolin-6-yl]prop-2-ynyl]-6-oxopyrimidine-5-carboxamide?
1-[(3,4-difluorophenyl)methyl]-N-[3-[4-(dimethylamino)quinolin-6-yl]prop-2-ynyl]-6-oxopyrimidine-5-carboxamide has a molecular weight of 473.48 g/mol, XLogP of 2.97, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3,4-difluorophenyl)methyl]-N-[3-[4-(dimethylamino)quinolin-6-yl]prop-2-ynyl]-6-oxopyrimidine-5-carboxamide is sourced from PubChem (CID 67476230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).