2,3-dihydroindol-1-yl-[2-(prop-2-enylamino)pyrimidin-4-yl]methanone

C16H16N4O — CID 109296005

IUPAC2,3-dihydroindol-1-yl-[2-(prop-2-enylamino)pyrimidin-4-yl]methanone
SMILESC=CCNc1nccc(C(=O)N2CCc3ccccc32)n1
InChIInChI=1S/C16H16N4O/c1-2-9-17-16-18-10-7-13(19-16)15(21)20-11-8-12-5-3-4-6-14(12)20/h2-7,10H,1,8-9,11H2,(H,17,18,19)
InChIKeyCOJOQTCCVKCBGW-UHFFFAOYSA-N
MW280.33 g/mol
LogP2.28
Rot. Bonds4

About 2,3-dihydroindol-1-yl-[2-(prop-2-enylamino)pyrimidin-4-yl]methanone

2,3-dihydroindol-1-yl-[2-(prop-2-enylamino)pyrimidin-4-yl]methanone (PubChem CID 109296005) has the molecular formula C16H16N4O and a molecular weight of 280.33 g/mol. Its IUPAC name is 2,3-dihydroindol-1-yl-[2-(prop-2-enylamino)pyrimidin-4-yl]methanone.

Molecular Properties

Compound Name2,3-dihydroindol-1-yl-[2-(prop-2-enylamino)pyrimidin-4-yl]methanone
PubChem CID109296005
Molecular FormulaC16H16N4O
Molecular Weight280.33 g/mol
Exact Mass280.13
IUPAC Name2,3-dihydroindol-1-yl-[2-(prop-2-enylamino)pyrimidin-4-yl]methanone
SMILESC=CCNc1nccc(C(=O)N2CCc3ccccc32)n1
InChIInChI=1S/C16H16N4O/c1-2-9-17-16-18-10-7-13(19-16)15(21)20-11-8-12-5-3-4-6-14(12)20/h2-7,10H,1,8-9,11H2,(H,17,18,19)
InChIKeyCOJOQTCCVKCBGW-UHFFFAOYSA-N
XLogP2.28
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.33
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2,3-dihydroindol-1-yl-[2-(2-phenylethylamino)pyrimidin-4-yl]methanone
CID 109307779
2,3-dihydroindol-1-yl-[2-(3-methoxypropylamino)pyrimidin-4-yl]methanone
CID 109300052
3,4-dihydro-2H-quinolin-1-yl-[2-(pyridin-4-ylmethylamino)pyrimidin-4-yl]methanone
CID 109307503
[2-(butylamino)pyrimidin-4-yl]-(3,4-dihydro-2H-quinolin-1-yl)methanone
CID 109296398
2,3-dihydroindol-1-yl-[2-(4-ethylanilino)pyrimidin-4-yl]methanone
CID 109314466
piperidin-1-yl-[2-(prop-2-enylamino)pyrimidin-4-yl]methanone
CID 109295917
3,4-dihydro-2H-quinolin-1-yl-[2-[(2-methylphenyl)methylamino]pyrimidin-4-yl]methanone
CID 109303958
[2-(3-chloroanilino)pyrimidin-4-yl]-(2,3-dihydroindol-1-yl)methanone
CID 109314479
2,3-dihydroindol-1-yl-[2-(2-methoxyanilino)pyrimidin-4-yl]methanone
CID 109314490
[2-[2-(4-chlorophenyl)ethylamino]pyrimidin-4-yl]-(3,4-dihydro-2H-quinolin-1-yl)methanone
CID 109309749
3-[[4-(2,3-dihydroindole-1-carbonyl)pyrimidin-2-yl]amino]benzonitrile
CID 109314533
2,3-dihydroindol-1-yl-[2-(2-methyl-6-propan-2-ylanilino)pyrimidin-4-yl]methanone
CID 109314473

Frequently Asked Questions

What is the IUPAC name of 2,3-dihydroindol-1-yl-[2-(prop-2-enylamino)pyrimidin-4-yl]methanone?
The IUPAC name of 2,3-dihydroindol-1-yl-[2-(prop-2-enylamino)pyrimidin-4-yl]methanone (CID 109296005) is 2,3-dihydroindol-1-yl-[2-(prop-2-enylamino)pyrimidin-4-yl]methanone.
What is the SMILES notation for 2,3-dihydroindol-1-yl-[2-(prop-2-enylamino)pyrimidin-4-yl]methanone?
The canonical SMILES for 2,3-dihydroindol-1-yl-[2-(prop-2-enylamino)pyrimidin-4-yl]methanone is C=CCNc1nccc(C(=O)N2CCc3ccccc32)n1.
What is the InChIKey of 2,3-dihydroindol-1-yl-[2-(prop-2-enylamino)pyrimidin-4-yl]methanone?
The InChIKey is COJOQTCCVKCBGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N4O/c1-2-9-17-16-18-10-7-13(19-16)15(21)20-11-8-12-5-3-4-6-14(12)20/h2-7,10H,1,8-9,11H2,(H,17,18,19).
What are the key properties of 2,3-dihydroindol-1-yl-[2-(prop-2-enylamino)pyrimidin-4-yl]methanone?
2,3-dihydroindol-1-yl-[2-(prop-2-enylamino)pyrimidin-4-yl]methanone has a molecular weight of 280.33 g/mol, XLogP of 2.28, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dihydroindol-1-yl-[2-(prop-2-enylamino)pyrimidin-4-yl]methanone is sourced from PubChem (CID 109296005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).