1-(1,3-dihydroisoindol-2-yl)-4-(pyrimidin-2-ylamino)butan-1-one

C16H18N4O — CID 122156241

IUPAC1-(1,3-dihydroisoindol-2-yl)-4-(pyrimidin-2-ylamino)butan-1-one
SMILESO=C(CCCNc1ncccn1)N1Cc2ccccc2C1
InChIInChI=1S/C16H18N4O/c21-15(7-3-8-17-16-18-9-4-10-19-16)20-11-13-5-1-2-6-14(13)12-20/h1-2,4-6,9-10H,3,7-8,11-12H2,(H,17,18,19)
InChIKeyROJGTUWPZZDFJU-UHFFFAOYSA-N
MW282.35 g/mol
LogP2.21
Rot. Bonds5

About 1-(1,3-dihydroisoindol-2-yl)-4-(pyrimidin-2-ylamino)butan-1-one

1-(1,3-dihydroisoindol-2-yl)-4-(pyrimidin-2-ylamino)butan-1-one (PubChem CID 122156241) has the molecular formula C16H18N4O and a molecular weight of 282.35 g/mol. Its IUPAC name is 1-(1,3-dihydroisoindol-2-yl)-4-(pyrimidin-2-ylamino)butan-1-one.

Molecular Properties

Compound Name1-(1,3-dihydroisoindol-2-yl)-4-(pyrimidin-2-ylamino)butan-1-one
PubChem CID122156241
Molecular FormulaC16H18N4O
Molecular Weight282.35 g/mol
Exact Mass282.15
IUPAC Name1-(1,3-dihydroisoindol-2-yl)-4-(pyrimidin-2-ylamino)butan-1-one
SMILESO=C(CCCNc1ncccn1)N1Cc2ccccc2C1
InChIInChI=1S/C16H18N4O/c21-15(7-3-8-17-16-18-9-4-10-19-16)20-11-13-5-1-2-6-14(13)12-20/h1-2,4-6,9-10H,3,7-8,11-12H2,(H,17,18,19)
InChIKeyROJGTUWPZZDFJU-UHFFFAOYSA-N
XLogP2.21
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.35
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[(5-bromopyrimidin-2-yl)amino]-1-(3,4-dihydro-1H-isoquinolin-2-yl)butan-1-one
CID 133311107
1-[(2R,6R)-2-methyl-6-phenylmorpholin-4-yl]-4-(pyrimidin-2-ylamino)butan-1-one
CID 95583655
1-[4-(2-hydroxypropyl)piperazin-1-yl]-4-(pyrimidin-2-ylamino)butan-1-one
CID 56802485
1-[4-[(2S)-2-hydroxypropyl]piperazin-1-yl]-4-(pyrimidin-2-ylamino)butan-1-one
CID 95607045
1-(7,8-dihydro-5H-1,6-naphthyridin-6-yl)-4-(methylamino)butan-1-one
CID 60862591
methyl 5-(1,3-dihydroisoindol-2-yl)-5-oxopentanoate
CID 46113477
1-(1,3-dihydroisoindol-2-yl)butan-1-one
CID 63613926
1-[(2S)-2-(4-fluorophenyl)morpholin-4-yl]-4-(pyrimidin-2-ylamino)butan-1-one
CID 94432774
1-[(2R)-2-(4-fluorophenyl)morpholin-4-yl]-4-(pyrimidin-2-ylamino)butan-1-one
CID 94432773
1-(1,3-dihydroisoindol-2-yl)-4-[(6-methyl-3-nitro-2-pyridinyl)amino]butan-1-one
CID 133388784
4-[3-(pyrimidin-2-ylamino)propanoyl]piperazin-2-one
CID 47246051
3-amino-N-[4-(1,3-dihydroisoindol-2-yl)-4-oxobutyl]-2-methylbutanamide;hydrochloride
CID 120500823

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-dihydroisoindol-2-yl)-4-(pyrimidin-2-ylamino)butan-1-one?
The IUPAC name of 1-(1,3-dihydroisoindol-2-yl)-4-(pyrimidin-2-ylamino)butan-1-one (CID 122156241) is 1-(1,3-dihydroisoindol-2-yl)-4-(pyrimidin-2-ylamino)butan-1-one.
What is the SMILES notation for 1-(1,3-dihydroisoindol-2-yl)-4-(pyrimidin-2-ylamino)butan-1-one?
The canonical SMILES for 1-(1,3-dihydroisoindol-2-yl)-4-(pyrimidin-2-ylamino)butan-1-one is O=C(CCCNc1ncccn1)N1Cc2ccccc2C1.
What is the InChIKey of 1-(1,3-dihydroisoindol-2-yl)-4-(pyrimidin-2-ylamino)butan-1-one?
The InChIKey is ROJGTUWPZZDFJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N4O/c21-15(7-3-8-17-16-18-9-4-10-19-16)20-11-13-5-1-2-6-14(13)12-20/h1-2,4-6,9-10H,3,7-8,11-12H2,(H,17,18,19).
What are the key properties of 1-(1,3-dihydroisoindol-2-yl)-4-(pyrimidin-2-ylamino)butan-1-one?
1-(1,3-dihydroisoindol-2-yl)-4-(pyrimidin-2-ylamino)butan-1-one has a molecular weight of 282.35 g/mol, XLogP of 2.21, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-dihydroisoindol-2-yl)-4-(pyrimidin-2-ylamino)butan-1-one is sourced from PubChem (CID 122156241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).