N-[4-[[2-(1,1-difluoroethyl)-2-methyl-1H-pyrimidin-6-yl]amino]-5-(1-methyl-2H-pyrazin-1-ium-2-id-5-yl)-2-pyridinyl]acetamide

C19H21F2N7O — CID 170730763

IUPACN-[4-[[2-(1,1-difluoroethyl)-2-methyl-1H-pyrimidin-6-yl]amino]-5-(1-methyl-2H-pyrazin-1-ium-2-id-5-yl)-2-pyridinyl]acetamide
SMILESCC(=O)Nc1cc(NC2=CC=NC(C)(C(C)(F)F)N2)c(-c2c[n+](C)[c-]cn2)cn1
InChIInChI=1S/C19H21F2N7O/c1-12(29)25-17-9-14(13(10-23-17)15-11-28(4)8-7-22-15)26-16-5-6-24-19(3,27-16)18(2,20)21/h5-7,9-11,27H,1-4H3,(H2,23,25,26,29)
InChIKeyJGZSXBVEQSAITH-UHFFFAOYSA-N
MW401.42 g/mol
LogP2.03
Rot. Bonds5

About N-[4-[[2-(1,1-difluoroethyl)-2-methyl-1H-pyrimidin-6-yl]amino]-5-(1-methyl-2H-pyrazin-1-ium-2-id-5-yl)-2-pyridinyl]acetamide

N-[4-[[2-(1,1-difluoroethyl)-2-methyl-1H-pyrimidin-6-yl]amino]-5-(1-methyl-2H-pyrazin-1-ium-2-id-5-yl)-2-pyridinyl]acetamide (PubChem CID 170730763) has the molecular formula C19H21F2N7O and a molecular weight of 401.42 g/mol. Its IUPAC name is N-[4-[[2-(1,1-difluoroethyl)-2-methyl-1H-pyrimidin-6-yl]amino]-5-(1-methyl-2H-pyrazin-1-ium-2-id-5-yl)-2-pyridinyl]acetamide.

Molecular Properties

Compound NameN-[4-[[2-(1,1-difluoroethyl)-2-methyl-1H-pyrimidin-6-yl]amino]-5-(1-methyl-2H-pyrazin-1-ium-2-id-5-yl)-2-pyridinyl]acetamide
PubChem CID170730763
Molecular FormulaC19H21F2N7O
Molecular Weight401.42 g/mol
Exact Mass401.18
IUPAC NameN-[4-[[2-(1,1-difluoroethyl)-2-methyl-1H-pyrimidin-6-yl]amino]-5-(1-methyl-2H-pyrazin-1-ium-2-id-5-yl)-2-pyridinyl]acetamide
SMILESCC(=O)Nc1cc(NC2=CC=NC(C)(C(C)(F)F)N2)c(-c2c[n+](C)[c-]cn2)cn1
InChIInChI=1S/C19H21F2N7O/c1-12(29)25-17-9-14(13(10-23-17)15-11-28(4)8-7-22-15)26-16-5-6-24-19(3,27-16)18(2,20)21/h5-7,9-11,27H,1-4H3,(H2,23,25,26,29)
InChIKeyJGZSXBVEQSAITH-UHFFFAOYSA-N
XLogP2.03
TPSA95.18 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.42
LogP ≤ 52.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze N-[4-[[2-(1,1-difluoroethyl)-2-methyl-1H-pyrimidin-6-yl]amino]-5-(1-methyl-2H-pyrazin-1-ium-2-id-5-yl)-2-pyridinyl]acetamide with MolForge

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Related Compounds

1-(3-Methyl-pyridin-2-YL)-3-phenyl-urea
CID 790718
C-1368
CID 9549303
N8 Pyrido[2,3-d]pyrimidin-7-one deriv. 39
CID 5330225
2-(phenylamino)-8-propyl-7H,8H-pyrido[2,3-d]pyrimidin-7-one
CID 5330226
8-sec-Butyl-2-phenylamino-8H-pyrido[2,3-d]pyrimidin-7-one
CID 5330227
8-butyl-2-(phenylamino)-7H,8H-pyrido[2,3-d]pyrimidin-7-one
CID 5330228
N8 Pyrido[2,3-d]pyrimidin-7-one deriv. 43
CID 5330229
N8 Pyrido[2,3-d]pyrimidin-7-one deriv. 51
CID 5330237
N-(6-Amino-2-methyl-pyridin-3-ylmethyl)-2-[6-methyl-2-oxo-3-(2-pyridin-3-yl-ethylamino)-2H-pyrazin-1-yl]-acetamide
CID 10884041
N-(6-Amino-2-methyl-pyridin-3-ylmethyl)-2-[6-methyl-2-oxo-3-(2-pyridin-2-yl-ethylamino)-2H-pyrazin-1-yl]-acetamide
CID 11004075
1-[4-[2-(3,3-Difluoropyrrolidin-1-yl)-6-[[4-(trifluoromethyl)pyridin-2-yl]amino]pyridin-4-yl]piperidin-1-yl]ethanone
CID 90067588
N-(4-methylphenyl)-4-[3-(trifluoromethyl)pyridin-2-yl]tetrahydropyrazine-1(2H)-carboxamide
CID 2741741

Frequently Asked Questions

What is the IUPAC name of N-[4-[[2-(1,1-difluoroethyl)-2-methyl-1H-pyrimidin-6-yl]amino]-5-(1-methyl-2H-pyrazin-1-ium-2-id-5-yl)-2-pyridinyl]acetamide?
The IUPAC name of N-[4-[[2-(1,1-difluoroethyl)-2-methyl-1H-pyrimidin-6-yl]amino]-5-(1-methyl-2H-pyrazin-1-ium-2-id-5-yl)-2-pyridinyl]acetamide (CID 170730763) is N-[4-[[2-(1,1-difluoroethyl)-2-methyl-1H-pyrimidin-6-yl]amino]-5-(1-methyl-2H-pyrazin-1-ium-2-id-5-yl)-2-pyridinyl]acetamide.
What is the SMILES notation for N-[4-[[2-(1,1-difluoroethyl)-2-methyl-1H-pyrimidin-6-yl]amino]-5-(1-methyl-2H-pyrazin-1-ium-2-id-5-yl)-2-pyridinyl]acetamide?
The canonical SMILES for N-[4-[[2-(1,1-difluoroethyl)-2-methyl-1H-pyrimidin-6-yl]amino]-5-(1-methyl-2H-pyrazin-1-ium-2-id-5-yl)-2-pyridinyl]acetamide is CC(=O)Nc1cc(NC2=CC=NC(C)(C(C)(F)F)N2)c(-c2c[n+](C)[c-]cn2)cn1.
What is the InChIKey of N-[4-[[2-(1,1-difluoroethyl)-2-methyl-1H-pyrimidin-6-yl]amino]-5-(1-methyl-2H-pyrazin-1-ium-2-id-5-yl)-2-pyridinyl]acetamide?
The InChIKey is JGZSXBVEQSAITH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21F2N7O/c1-12(29)25-17-9-14(13(10-23-17)15-11-28(4)8-7-22-15)26-16-5-6-24-19(3,27-16)18(2,20)21/h5-7,9-11,27H,1-4H3,(H2,23,25,26,29).
What are the key properties of N-[4-[[2-(1,1-difluoroethyl)-2-methyl-1H-pyrimidin-6-yl]amino]-5-(1-methyl-2H-pyrazin-1-ium-2-id-5-yl)-2-pyridinyl]acetamide?
N-[4-[[2-(1,1-difluoroethyl)-2-methyl-1H-pyrimidin-6-yl]amino]-5-(1-methyl-2H-pyrazin-1-ium-2-id-5-yl)-2-pyridinyl]acetamide has a molecular weight of 401.42 g/mol, XLogP of 2.03, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[2-(1,1-difluoroethyl)-2-methyl-1H-pyrimidin-6-yl]amino]-5-(1-methyl-2H-pyrazin-1-ium-2-id-5-yl)-2-pyridinyl]acetamide is sourced from PubChem (CID 170730763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).