[2-[(6-chloro-4-prop-1-ynyl-2,3-dihydro-1H-inden-2-yl)amino]pyrimidin-5-yl]-(1,3-oxazinan-3-yl)methanone

C21H21ClN4O2 — CID 166884407

IUPAC[2-[(6-chloro-4-prop-1-ynyl-2,3-dihydro-1H-inden-2-yl)amino]pyrimidin-5-yl]-(1,3-oxazinan-3-yl)methanone
SMILESCC#Cc1cc(Cl)cc2c1CC(Nc1ncc(C(=O)N3CCCOC3)cn1)C2
InChIInChI=1S/C21H21ClN4O2/c1-2-4-14-7-17(22)8-15-9-18(10-19(14)15)25-21-23-11-16(12-24-21)20(27)26-5-3-6-28-13-26/h7-8,11-12,18H,3,5-6,9-10,13H2,1H3,(H,23,24,25)
InChIKeyIMRKRZSIEHBLPE-UHFFFAOYSA-N
MW396.88 g/mol
LogP2.90
Rot. Bonds3

About [2-[(6-chloro-4-prop-1-ynyl-2,3-dihydro-1H-inden-2-yl)amino]pyrimidin-5-yl]-(1,3-oxazinan-3-yl)methanone

[2-[(6-chloro-4-prop-1-ynyl-2,3-dihydro-1H-inden-2-yl)amino]pyrimidin-5-yl]-(1,3-oxazinan-3-yl)methanone (PubChem CID 166884407) has the molecular formula C21H21ClN4O2 and a molecular weight of 396.88 g/mol. Its IUPAC name is [2-[(6-chloro-4-prop-1-ynyl-2,3-dihydro-1H-inden-2-yl)amino]pyrimidin-5-yl]-(1,3-oxazinan-3-yl)methanone.

Molecular Properties

Compound Name[2-[(6-chloro-4-prop-1-ynyl-2,3-dihydro-1H-inden-2-yl)amino]pyrimidin-5-yl]-(1,3-oxazinan-3-yl)methanone
PubChem CID166884407
Molecular FormulaC21H21ClN4O2
Molecular Weight396.88 g/mol
Exact Mass396.14
IUPAC Name[2-[(6-chloro-4-prop-1-ynyl-2,3-dihydro-1H-inden-2-yl)amino]pyrimidin-5-yl]-(1,3-oxazinan-3-yl)methanone
SMILESCC#Cc1cc(Cl)cc2c1CC(Nc1ncc(C(=O)N3CCCOC3)cn1)C2
InChIInChI=1S/C21H21ClN4O2/c1-2-4-14-7-17(22)8-15-9-18(10-19(14)15)25-21-23-11-16(12-24-21)20(27)26-5-3-6-28-13-26/h7-8,11-12,18H,3,5-6,9-10,13H2,1H3,(H,23,24,25)
InChIKeyIMRKRZSIEHBLPE-UHFFFAOYSA-N
XLogP2.90
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.88
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [2-[(6-chloro-4-prop-1-ynyl-2,3-dihydro-1H-inden-2-yl)amino]pyrimidin-5-yl]-(1,3-oxazinan-3-yl)methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [2-[(6-chloro-4-prop-1-ynyl-2,3-dihydro-1H-inden-2-yl)amino]pyrimidin-5-yl]-(1,3-oxazinan-3-yl)methanone?
The IUPAC name of [2-[(6-chloro-4-prop-1-ynyl-2,3-dihydro-1H-inden-2-yl)amino]pyrimidin-5-yl]-(1,3-oxazinan-3-yl)methanone (CID 166884407) is [2-[(6-chloro-4-prop-1-ynyl-2,3-dihydro-1H-inden-2-yl)amino]pyrimidin-5-yl]-(1,3-oxazinan-3-yl)methanone.
What is the SMILES notation for [2-[(6-chloro-4-prop-1-ynyl-2,3-dihydro-1H-inden-2-yl)amino]pyrimidin-5-yl]-(1,3-oxazinan-3-yl)methanone?
The canonical SMILES for [2-[(6-chloro-4-prop-1-ynyl-2,3-dihydro-1H-inden-2-yl)amino]pyrimidin-5-yl]-(1,3-oxazinan-3-yl)methanone is CC#Cc1cc(Cl)cc2c1CC(Nc1ncc(C(=O)N3CCCOC3)cn1)C2.
What is the InChIKey of [2-[(6-chloro-4-prop-1-ynyl-2,3-dihydro-1H-inden-2-yl)amino]pyrimidin-5-yl]-(1,3-oxazinan-3-yl)methanone?
The InChIKey is IMRKRZSIEHBLPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClN4O2/c1-2-4-14-7-17(22)8-15-9-18(10-19(14)15)25-21-23-11-16(12-24-21)20(27)26-5-3-6-28-13-26/h7-8,11-12,18H,3,5-6,9-10,13H2,1H3,(H,23,24,25).
What are the key properties of [2-[(6-chloro-4-prop-1-ynyl-2,3-dihydro-1H-inden-2-yl)amino]pyrimidin-5-yl]-(1,3-oxazinan-3-yl)methanone?
[2-[(6-chloro-4-prop-1-ynyl-2,3-dihydro-1H-inden-2-yl)amino]pyrimidin-5-yl]-(1,3-oxazinan-3-yl)methanone has a molecular weight of 396.88 g/mol, XLogP of 2.90, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(6-chloro-4-prop-1-ynyl-2,3-dihydro-1H-inden-2-yl)amino]pyrimidin-5-yl]-(1,3-oxazinan-3-yl)methanone is sourced from PubChem (CID 166884407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).