(2,6-diamino-4-butoxy-3-pyridinyl)-(2,6-difluorophenyl)methanone

C16H17F2N3O2 — CID 5330845

IUPAC(2,6-diamino-4-butoxy-3-pyridinyl)-(2,6-difluorophenyl)methanone
SMILESCCCCOc1cc(N)nc(N)c1C(=O)c1c(F)cccc1F
InChIInChI=1S/C16H17F2N3O2/c1-2-3-7-23-11-8-12(19)21-16(20)14(11)15(22)13-9(17)5-4-6-10(13)18/h4-6,8H,2-3,7H2,1H3,(H4,19,20,21)
InChIKeyPBOMECATNUOKSF-UHFFFAOYSA-N
MW321.33 g/mol
LogP2.93
Rot. Bonds6

About (2,6-diamino-4-butoxy-3-pyridinyl)-(2,6-difluorophenyl)methanone

(2,6-diamino-4-butoxy-3-pyridinyl)-(2,6-difluorophenyl)methanone (PubChem CID 5330845) has the molecular formula C16H17F2N3O2 and a molecular weight of 321.33 g/mol. Its IUPAC name is (2,6-diamino-4-butoxy-3-pyridinyl)-(2,6-difluorophenyl)methanone.

Molecular Properties

Compound Name(2,6-diamino-4-butoxy-3-pyridinyl)-(2,6-difluorophenyl)methanone
PubChem CID5330845
Molecular FormulaC16H17F2N3O2
Molecular Weight321.33 g/mol
Exact Mass321.13
IUPAC Name(2,6-diamino-4-butoxy-3-pyridinyl)-(2,6-difluorophenyl)methanone
SMILESCCCCOc1cc(N)nc(N)c1C(=O)c1c(F)cccc1F
InChIInChI=1S/C16H17F2N3O2/c1-2-3-7-23-11-8-12(19)21-16(20)14(11)15(22)13-9(17)5-4-6-10(13)18/h4-6,8H,2-3,7H2,1H3,(H4,19,20,21)
InChIKeyPBOMECATNUOKSF-UHFFFAOYSA-N
XLogP2.93
TPSA91.23 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.33
LogP ≤ 52.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-Acyl-2,6-diaminopyridine deriv. 10
CID 5330846
3-Acyl-2,6-diaminopyridine deriv. 11
CID 5330847
2-Anilino-7-methyl-1-phenyl-5-(2,2,2-trifluoroethoxy)-1,8-naphthyridin-4-one
CID 10159436
2-Anilino-5-(2,2-difluoroethoxy)-7-methyl-1-phenyl-1,8-naphthyridin-4-one
CID 10294808
1-[6-Amino-4-butoxy-5-(2,6-difluorobenzoyl)-2-pyridinyl]-3-phenylurea
CID 11166571
1-[6-Amino-4-butoxy-5-(2,6-difluorobenzoyl)-2-pyridinyl]-3-phenylthiourea
CID 11317028
N-[6-amino-4-butoxy-5-(2,6-difluorobenzoyl)-2-pyridinyl]benzamide
CID 11407631
[2-Amino-4-butoxy-6-[4-[(dimethylamino)methyl]anilino]-3-pyridinyl]-(2,6-difluorophenyl)methanone
CID 21054900
[2-Amino-6-[4-(aminomethyl)anilino]-4-butoxy-3-pyridinyl]-(2,6-difluorophenyl)methanone
CID 21054901
tert-butyl N-[4-butoxy-3-(2,6-difluorobenzoyl)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridinyl]carbamate
CID 21054907
tert-butyl N-[[4-[[6-amino-4-butoxy-5-(2,6-difluorobenzoyl)-2-pyridinyl]amino]phenyl]methyl]carbamate
CID 21054908
1-[6-Amino-4-butoxy-5-(2,6-difluorobenzoyl)-2-pyridinyl]-3-phenyl-1-sulfanylurea
CID 87666731

Frequently Asked Questions

What is the IUPAC name of (2,6-diamino-4-butoxy-3-pyridinyl)-(2,6-difluorophenyl)methanone?
The IUPAC name of (2,6-diamino-4-butoxy-3-pyridinyl)-(2,6-difluorophenyl)methanone (CID 5330845) is (2,6-diamino-4-butoxy-3-pyridinyl)-(2,6-difluorophenyl)methanone.
What is the SMILES notation for (2,6-diamino-4-butoxy-3-pyridinyl)-(2,6-difluorophenyl)methanone?
The canonical SMILES for (2,6-diamino-4-butoxy-3-pyridinyl)-(2,6-difluorophenyl)methanone is CCCCOc1cc(N)nc(N)c1C(=O)c1c(F)cccc1F.
What is the InChIKey of (2,6-diamino-4-butoxy-3-pyridinyl)-(2,6-difluorophenyl)methanone?
The InChIKey is PBOMECATNUOKSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17F2N3O2/c1-2-3-7-23-11-8-12(19)21-16(20)14(11)15(22)13-9(17)5-4-6-10(13)18/h4-6,8H,2-3,7H2,1H3,(H4,19,20,21).
What are the key properties of (2,6-diamino-4-butoxy-3-pyridinyl)-(2,6-difluorophenyl)methanone?
(2,6-diamino-4-butoxy-3-pyridinyl)-(2,6-difluorophenyl)methanone has a molecular weight of 321.33 g/mol, XLogP of 2.93, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2,6-diamino-4-butoxy-3-pyridinyl)-(2,6-difluorophenyl)methanone is sourced from PubChem (CID 5330845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).