1-[3-[[4-(furan-2-ylmethylamino)pyrimidin-2-yl]amino]phenyl]ethanone

C17H16N4O2 — CID 112889220

IUPAC1-[3-[[4-(furan-2-ylmethylamino)pyrimidin-2-yl]amino]phenyl]ethanone
SMILESCC(=O)c1cccc(Nc2nccc(NCc3ccco3)n2)c1
InChIInChI=1S/C17H16N4O2/c1-12(22)13-4-2-5-14(10-13)20-17-18-8-7-16(21-17)19-11-15-6-3-9-23-15/h2-10H,11H2,1H3,(H2,18,19,20,21)
InChIKeyIZKMJXRUHARENR-UHFFFAOYSA-N
MW308.34 g/mol
LogP3.63
Rot. Bonds6

About 1-[3-[[4-(furan-2-ylmethylamino)pyrimidin-2-yl]amino]phenyl]ethanone

1-[3-[[4-(furan-2-ylmethylamino)pyrimidin-2-yl]amino]phenyl]ethanone (PubChem CID 112889220) has the molecular formula C17H16N4O2 and a molecular weight of 308.34 g/mol. Its IUPAC name is 1-[3-[[4-(furan-2-ylmethylamino)pyrimidin-2-yl]amino]phenyl]ethanone.

Molecular Properties

Compound Name1-[3-[[4-(furan-2-ylmethylamino)pyrimidin-2-yl]amino]phenyl]ethanone
PubChem CID112889220
Molecular FormulaC17H16N4O2
Molecular Weight308.34 g/mol
Exact Mass308.13
IUPAC Name1-[3-[[4-(furan-2-ylmethylamino)pyrimidin-2-yl]amino]phenyl]ethanone
SMILESCC(=O)c1cccc(Nc2nccc(NCc3ccco3)n2)c1
InChIInChI=1S/C17H16N4O2/c1-12(22)13-4-2-5-14(10-13)20-17-18-8-7-16(21-17)19-11-15-6-3-9-23-15/h2-10H,11H2,1H3,(H2,18,19,20,21)
InChIKeyIZKMJXRUHARENR-UHFFFAOYSA-N
XLogP3.63
TPSA80.05 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.34
LogP ≤ 53.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

1-[3-[[4-(furan-2-ylmethylamino)-6-methylpyrimidin-2-yl]amino]phenyl]ethanone
CID 112915231
2-(3-acetylanilino)-N-(furan-2-ylmethyl)pyrimidine-4-carboxamide
CID 109303534
N-[4-[[4-(furan-2-ylmethylamino)pyrimidin-2-yl]amino]phenyl]acetamide
CID 112889223
methyl 3-[[2-(furan-2-ylmethylamino)pyrimidin-4-yl]amino]benzoate
CID 112889359
1-[3-[[4-[(2-methoxyphenyl)methylamino]pyrimidin-2-yl]amino]phenyl]ethanone
CID 112892209
1-[3-[[5-amino-6-(furan-2-ylmethylamino)pyrimidin-4-yl]amino]phenyl]ethanone
CID 22547437
2-N-(3,4-difluorophenyl)-4-N-(furan-2-ylmethyl)pyrimidine-2,4-diamine
CID 112889271
methyl 3-[[4-(pyridin-4-ylmethylamino)pyrimidin-2-yl]amino]benzoate
CID 112893770
3-[[2-(furan-2-ylmethylamino)-6-methylpyrimidin-4-yl]amino]benzoic acid
CID 113194424
1-[3-[[4-(4-bromoanilino)pyrimidin-2-yl]amino]phenyl]ethanone
CID 112904442
2-N-(3-chloro-4-fluorophenyl)-4-N-(furan-2-ylmethyl)pyrimidine-2,4-diamine
CID 112889200
N-[3-[[4-(pyridin-4-ylmethylamino)pyrimidin-2-yl]amino]phenyl]acetamide
CID 112893767

Frequently Asked Questions

What is the IUPAC name of 1-[3-[[4-(furan-2-ylmethylamino)pyrimidin-2-yl]amino]phenyl]ethanone?
The IUPAC name of 1-[3-[[4-(furan-2-ylmethylamino)pyrimidin-2-yl]amino]phenyl]ethanone (CID 112889220) is 1-[3-[[4-(furan-2-ylmethylamino)pyrimidin-2-yl]amino]phenyl]ethanone.
What is the SMILES notation for 1-[3-[[4-(furan-2-ylmethylamino)pyrimidin-2-yl]amino]phenyl]ethanone?
The canonical SMILES for 1-[3-[[4-(furan-2-ylmethylamino)pyrimidin-2-yl]amino]phenyl]ethanone is CC(=O)c1cccc(Nc2nccc(NCc3ccco3)n2)c1.
What is the InChIKey of 1-[3-[[4-(furan-2-ylmethylamino)pyrimidin-2-yl]amino]phenyl]ethanone?
The InChIKey is IZKMJXRUHARENR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N4O2/c1-12(22)13-4-2-5-14(10-13)20-17-18-8-7-16(21-17)19-11-15-6-3-9-23-15/h2-10H,11H2,1H3,(H2,18,19,20,21).
What are the key properties of 1-[3-[[4-(furan-2-ylmethylamino)pyrimidin-2-yl]amino]phenyl]ethanone?
1-[3-[[4-(furan-2-ylmethylamino)pyrimidin-2-yl]amino]phenyl]ethanone has a molecular weight of 308.34 g/mol, XLogP of 3.63, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[[4-(furan-2-ylmethylamino)pyrimidin-2-yl]amino]phenyl]ethanone is sourced from PubChem (CID 112889220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).